(1S,3R)-3-amino-N-{3-[(dimethylsulfamoyl)amino]phenyl}cyclopentane-1-carboxamide

• ChemBase ID: 851764
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)[C@@H]2C[C@H](N)CC2)ccc1)N(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-18(2)22(20,21)17-13-5-3-4-12(9-13)16-14(19)10-6-7-11(15)8-10/h3-5,9-11,17H,6-8,15H2,1-2H3,(H,16,19)/t10-,11+/m0/s1
• InChIKey: UGVROSDIRSXNKT-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-{3-[(dimethylsulfamoyl)amino]phenyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-{3-[(dimethylsulfamoyl)amino]phenyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8674755
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2734473
• LogD (pH = 7.4): -2.8591568
• Log P: -0.72579795
• Molar Refractivity: 86.1005 cm^3
• Polarizability: 33.91172 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.2
• LOG S: -2.72
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3