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| CAS No.: | 2015-14-7 |
|---|---|
| Name: | 4-(Acetamidomethyl)benzenesulfamide |
| Molecular Structure: | |
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| Formula: | C9H12N2O3S |
| Molecular Weight: | 228.272 |
| Synonyms: | Acetamide,N-(p-sulfamoylbenzyl)- (6CI,7CI,8CI);4-Acetamidomethylbenzenesulfonamide;N4-Acetylhomosulfanilamide;NSC 29831; |
| EINECS: | 217-942-5 |
| Density: | 1.315 g/cm3 |
| Melting Point: | 177 °C |
| PSA: | 97.64000 |
| LogP: | 2.14210 |
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Specification
This chemical has the systematic name N-[4-(Aminosulfonyl)benzyl]acetamide. With the CAS registry number 2015-14-7, it's also known as acetamide, N-[[4-(aminosulfonyl)phenyl]methyl]-. Its molecular formula is C9H12N2O3S and its molecular weight is 228.26818. Additionally, it's used as sulfa myron acetate intermediates.
Physical properties about N-[4-(Aminosulfonyl)benzyl]acetamide are: (1)ACD/LogP: -1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -1.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.64; (8)ACD/KOC (pH 7.4): 5.62; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.07 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 56.84 cm3; (15)Molar Volume: 173.6 cm3; (16)Polarizability: 22.53×10-24cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.314 g/cm3.
Production method of this chemical: Benzylamine and acetic acid get the process of acylation with the acetyl benzyl amine. After sulfonation with chlorosulfonic acid chloride, the acetaminophen-methyl benzenesulfonyl chloride is obtained. Finally, its later product has amination with ammonia to get the N-[4-(Aminosulfonyl)benzyl]acetamide.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)CNC(=O)C)N
(2)InChI: InChI=1/C9H12N2O3S/c1-7(12)11-6-8-2-4-9(5-3-8)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)(H2,10,13,14)
(3)InChIKey: AHQONKCJXWTTOW-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C9H12N2O3S/c1-7(12)11-6-8-2-4-9(5-3-8)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)(H2,10,13,14)
(5)Std. InChIKey: AHQONKCJXWTTOW-UHFFFAOYSA-N