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

• ChemBase ID: 569793
• Molecular Formular: C15H21N3O4S2
• Molecular Mass: 371.47494
• Monoisotopic Mass: 371.09734817
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H21N3O4S2/c1-11(2)14-9-18(10-15(14)17-23(3,19)20)24(21,22)13-6-4-5-12(7-13)8-16/h4-7,11,14-15,17H,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QSZNCEPDCFZPCZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.173875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55873156
• LogD (pH = 7.4): 0.55809265
• Log P: 0.5587397
• Molar Refractivity: 90.8581 cm^3
• Polarizability: 36.827374 Å^3
• Polar Surface Area: 107.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.71
• Polar Surface Area: 107.34 Å^2
• Rotatable Bonds: 3