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

• ChemBase ID: 379727
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1)c1cc(c(cc1)C)Cl
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H21ClN2O3S/c1-10-3-6-13(7-15(10)17)23(21,22)18-16-9-19(11(2)20)8-14(16)12-4-5-12/h3,6-7,12,14,16,18H,4-5,8-9H2,1-2H3/t14-,16+/m1/s1
• InChIKey: AYRIOXVJOQHFHK-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.861321
• LogD (pH = 7.4): 1.8594623
• Log P: 1.8613448
• Molar Refractivity: 89.5793 cm^3
• Polarizability: 35.62269 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.25
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3