N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-[(dimethylsulfamoyl)amino]benzene-1-sulfonamide

• ChemBase ID: 318958
• Molecular Formular: C16H25N3O4S2
• Molecular Mass: 387.5174
• Monoisotopic Mass: 387.1286483
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1ccc(NS(=O)(=O)N(C)C)cc1
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)C
• InChI: InChI=1S/C16H25N3O4S2/c1-19(2)25(22,23)17-13-7-9-14(10-8-13)24(20,21)18-16-11-6-12-4-3-5-15(12)16/h7-10,12,15-18H,3-6,11H2,1-2H3/t12-,15-,16-/m0/s1
• InChIKey: UDCBNSOVJBQOEI-RCBQFDQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-[(dimethylsulfamoyl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-[(dimethylsulfamoyl)amino]benzenesulfonamide
• Synonyms: 4-{[(dimethylamino)sulfonyl]amino}-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1548804
• LogD (pH = 7.4): 1.151426
• Log P: 1.1549261
• Molar Refractivity: 96.5961 cm^3
• Polarizability: 39.442654 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.18
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3