3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}-N-phenylbenzamide

• ChemBase ID: 448841
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](COC)CCC1)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NS(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H24N2O4S/c1-26-14-16-8-6-12-19(16)22-27(24,25)18-11-5-7-15(13-18)20(23)21-17-9-3-2-4-10-17/h2-5,7,9-11,13,16,19,22H,6,8,12,14H2,1H3,(H,21,23)/t16-,19-/m1/s1
• InChIKey: JXJDYKSJTIIGSC-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}-N-phenylbenzamide
• IUPAC Traditional name: 3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}-N-phenylbenzamide
• Synonyms: 3-({[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}sulfonyl)-N-phenylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.33
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.69

JChem

• Molar Refractivity: 106.112 cm^3
• Polarizability: 41.07244 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.8520155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8624997
• LogD (pH = 7.4): 2.8611605
• Log P: 2.8625169