N-(3,5-Dimethylphenyl)-N-(3-hydroxy-4,7,7-trimethylbicyclo(2.2.1)hept-2-yl)benzenesulfonamide

Base Information

• Chemical Name: N-(3,5-Dimethylphenyl)-N-(3-hydroxy-4,7,7-trimethylbicyclo(2.2.1)hept-2-yl)benzenesulfonamide
• CAS No.: 87420-26-6
• Molecular Formula: C24H31NO3S
• Molecular Weight: 413.5728
• European Community (EC) Number: 622-787-5
• UNII: 83Y1E8680A
• Nikkaji Number: J2.578.004C
• Mol file: 87420-26-6.mol

Synonyms:87420-26-6;N-(3,5-Dimethylphenyl)-N-(3-hydroxy-4,7,7-trimethylbicyclo(2.2.1)hept-2-yl)benzenesulfonamide;83Y1E8680A;NSC 683532;UNII-83Y1E8680A;N-(3,5-Dimethylphenyl)-N-((1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo(2.2.1)hept-2-yl)benzenesulfonamide;N-(3,5-dimethylphenyl)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide;NSC-683532;SCHEMBL9899030;(+)-N-(3,5-DIMETHYLPHENYL)-N-((1S,2R,3S,4R)-3-HYDROXY-4,7,7-TRIMETHYLBICYCLO(2.2.1)HEPT-2-YL)BENZENESULFONAMIDE;N-(3,5-DIMETHYLPHENYL)-N-((1S,2R,3S,4R)-3-HYDROXY-4,7,7-TRIMETHYLBICYCLO(2.2.1)HEPT-2-YL)-, BENZENESULFONAMIDE;N-(3,5-Dimethylphenyl)-N-((1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)benzenesulfonamide;N-(3,5-DIMETHYLPHENYL)-N-(3-HYDROXY-4,7,7-TRIMETHYLBICYCLO(2.2.1)HEPT-2-YL)-, (1S-(EXO,EXO))-, BENZENESULFONAMIDE;N-(3,5-Dimethylphenyl)-N-[(1beta,4R)-4,7,7-trimethyl-3beta-hydroxybicyclo[2.2.1]heptane-2beta-yl]benzenesulfonamide

Chemical Property of N-(3,5-Dimethylphenyl)-N-(3-hydroxy-4,7,7-trimethylbicyclo(2.2.1)hept-2-yl)benzenesulfonamide

Chemical Property:

• Vapor Pressure: 2.17E-13mmHg at 25°C
• Melting Point: 122-125oC(lit.)
• Boiling Point: 560.3°Cat760mmHg
• Flash Point: 292.6°C
• PSA: 65.99000
• Density: 1.212g/cm³
• LogP: 5.76510
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 413.20246502
• Heavy Atom Count: 29
• Complexity: 698

Purity/Quality:

99% ^*data from raw suppliers

(1R,EXO,EXO)-3-[N-(3,5-DIMETHYLPHENYL)BENZENESULFONAMIDO]ISOBORNEOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)N(C2C3CCC(C2O)(C3(C)C)C)S(=O)(=O)C4=CC=CC=C4)C
• Isomeric SMILES: CC1=CC(=CC(=C1)N([C@@H]2[C@H]3CC[C@@]([C@@H]2O)(C3(C)C)C)S(=O)(=O)C4=CC=CC=C4)C

Technology Process of N-(3,5-Dimethylphenyl)-N-(3-hydroxy-4,7,7-trimethylbicyclo(2.2.1)hept-2-yl)benzenesulfonamide

There total 17 articles about N-(3,5-Dimethylphenyl)-N-(3-hydroxy-4,7,7-trimethylbicyclo(2.2.1)hept-2-yl)benzenesulfonamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

C28(13)CH39NO4S (263710-60-7) → (R)-[4-(13)C]-3-Methylbutanoic acid (42294-75-7) + (1R,2S,3R)-3-[N-Phenylsulfonyl-N-(3,5-dimethylphenyl)amino]bornan-2-ol (87420-26-6)

Guidance literature:

With potassium hydroxide; water; In methanol;

Reference yield: 96.0%

(S)-4,4,4-Trichloro-3-methyl-butyric acid (1R,2S,3R,4S)-3-[benzenesulfonyl-(3,5-dimethyl-phenyl)-amino]-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester (102917-45-3) → (-)-(3S)-4,4,4-trichloro-3-methylbutanoic acid (76527-08-7,91279-97-9,95272-94-9) + (1R,2S,3R)-3-[N-Phenylsulfonyl-N-(3,5-dimethylphenyl)amino]bornan-2-ol (87420-26-6)

Guidance literature:

With potassium hydroxide; In methanol; Ambient temperature;

DOI:10.1016/S0040-4039(00)95121-9

Reference yield: 95.0%

methanol (67-56-1) + (1R,2S,3R,4S)-<3--2-bornyl>-(6R)-2-hydroxy-6-vinyl-cyclohexenecarboxylate (170211-87-7) → (1R,2S,3R)-3-[N-Phenylsulfonyl-N-(3,5-dimethylphenyl)amino]bornan-2-ol (87420-26-6) + (R)-2-Hydroxy-6-vinyl-cyclohex-1-enecarboxylic acid methyl ester

Guidance literature:

at 125 ℃; autoclave;

DOI:10.1016/00404-0399(50)0886H-

upstream raw materials:

(S)-4,4,4-Trichloro-3-methyl-butyric acid (1R,2S,3R,4S)-3-[benzenesulfonyl-(3,5-dimethyl-phenyl)-amino]-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester

(1R,4S)-3-[(E)-3,5-Dimethyl-phenylimino]-1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-one

benzenesulfonyl chloride

methanol

Downstream raw materials:

Pentanedioic acid bis-{(1R,2S,3R,4S)-3-[benzenesulfonyl-(3,5-dimethyl-phenyl)-amino]-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl} ester

(E)-But-2-enoic acid (1R,2S,3R,4S)-3-[benzenesulfonyl-(3,5-dimethyl-phenyl)-amino]-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester

Propionic acid (1R,2S,3R,4S)-3-[benzenesulfonyl-(3,5-dimethyl-phenyl)-amino]-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester

4,4-Dimethyl-2-oxo-cyclopentanecarboxylic acid (1R,2S,3R,4S)-3-[benzenesulfonyl-(3,5-dimethyl-phenyl)-amino]-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester