N-[(3S,4R)-1-(4-chlorobenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 343827
• Molecular Formular: C14H21ClN2O4S2
• Molecular Mass: 380.91054
• Monoisotopic Mass: 380.06312684
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H21ClN2O4S2/c1-10(2)13-8-17(9-14(13)16-22(3,18)19)23(20,21)12-6-4-11(15)5-7-12/h4-7,10,13-14,16H,8-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: DBKVRBSTBVFWNV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(4-chlorobenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(4-chlorobenzenesulfonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(4-chlorophenyl)sulfonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.173875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3066801
• LogD (pH = 7.4): 1.3060411
• Log P: 1.3066882
• Molar Refractivity: 89.9413 cm^3
• Polarizability: 36.90479 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3