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| CAS No.: | 127373-66-4 |
|---|---|
| Name: | Sivelestat |
| Molecular Structure: | |
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| Formula: | C20H22N2O7S |
| Molecular Weight: | 434.47 |
| Synonyms: | Glycine,N-[2-[[[4-(2,2-dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]- (9CI);EI546;LY 544349;ONO 5046;Sivelestat; |
| Density: | 1.369 g/cm3 |
| Melting Point: | 218-220° |
| PSA: | 147.25000 |
| LogP: | 3.79800 |
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Specification
The Sivelestat with the CAS number 127373-66-4 is also called Propanoic acid,2,2-dimethyl-,4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester. The IUPAC name is 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid. Its molecular formula is C20H22N2O7S. This chemical belongs to the following classification codes: (1)Acute respiratory distress syndrome [elastase inhibitor]; (2)Enzyme Inhibitors; (3)Protease Inhibitors; (4)Serine proteinase inhibitors; (5)Treatment of acute lung injury.
The properties of the Sivelestat are: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): -0.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.96; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 118.67 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 108.24 cm3; (15)Molar Volume: 317.2 cm3; (16)Polarizability: 42.91×10-24cm3; (17)Surface Tension: 59.1 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)C(C)(C)C
(2)InChI: InChI=1/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
(3)InChIKey: BTGNGJJLZOIYID-UHFFFAOYAD