N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-chlorobenzene-1-sulfonamide

• ChemBase ID: 744990
• Molecular Formular: C15H21ClN2O3S
• Molecular Mass: 344.85684
• Monoisotopic Mass: 344.09614122
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)C)C(C)C)c1cc(Cl)ccc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)c1cccc(c1)Cl)C(=O)C)C
• InChI: InChI=1S/C15H21ClN2O3S/c1-10(2)14-8-18(11(3)19)9-15(14)17-22(20,21)13-6-4-5-12(16)7-13/h4-7,10,14-15,17H,8-9H2,1-3H3/t14-,15+/m1/s1
• InChIKey: NQIFSRZUWRRIAY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-3-chlorobenzenesulfonamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-3-chlorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.462017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8116074
• LogD (pH = 7.4): 1.8083297
• Log P: 1.8116493
• Molar Refractivity: 86.3403 cm^3
• Polarizability: 34.580643 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: 2.92
• LOG S: -4.21
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3