N-[(1R,3R)-3-aminocyclopentyl]-3-[methyl(oxan-4-yl)sulfamoyl]benzamide

• ChemBase ID: 832046
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N(C1CCOCC1)C)c1cc(C(=O)N[C@H]2C[C@H](N)CC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc(c1)S(=O)(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-21(16-7-9-25-10-8-16)26(23,24)17-4-2-3-13(11-17)18(22)20-15-6-5-14(19)12-15/h2-4,11,14-16H,5-10,12,19H2,1H3,(H,20,22)/t14-,15-/m1/s1
• InChIKey: CDPFRSPNLZXTFP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-[methyl(oxan-4-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-[methyl(oxan-4-yl)sulfamoyl]benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.168339
• LogD (pH = 7.4): -2.619196
• Log P: -0.14956129
• Molar Refractivity: 100.1565 cm^3
• Polarizability: 39.490383 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -2.42
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4