N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-chloro-6-methylbenzene-1-sulfonamide

• ChemBase ID: 763061
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: S(=O)(=O)(c1c(Cl)cccc1C)N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)c1c(C)cccc1Cl)C1CC1
• InChI: InChI=1S/C16H21ClN2O3S/c1-10-4-3-5-14(17)16(10)23(21,22)18-15-9-19(11(2)20)8-13(15)12-6-7-12/h3-5,12-13,15,18H,6-9H2,1-2H3/t13-,15+/m1/s1
• InChIKey: ORGJDAAVQPCXOY-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-chloro-6-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-chloro-6-methylbenzenesulfonamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-2-chloro-6-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Log P: 1.8613448
• Molar Refractivity: 89.5793 cm^3
• Polarizability: 35.649784 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.274864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8612802
• LogD (pH = 7.4): 1.85625

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -3.73
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1