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

• ChemBase ID: 424946
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](COC)CCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H26N2O4S/c1-24-12-14-6-3-10-17(14)20-25(22,23)16-9-2-5-13(11-16)18(21)19-15-7-4-8-15/h2,5,9,11,14-15,17,20H,3-4,6-8,10,12H2,1H3,(H,19,21)/t14-,17-/m1/s1
• InChIKey: WKCKPYVAJORPDC-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7550651
• LogD (pH = 7.4): 1.7537878
• Log P: 1.7550815
• Molar Refractivity: 96.3658 cm^3
• Polarizability: 37.961105 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.46
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6