3-({[1-(hydroxymethyl)cyclobutyl]methyl}sulfamoyl)-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 558669
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C17H25N3O4S/c21-12-17(6-2-7-17)11-19-25(23,24)15-4-1-3-13(9-15)16(22)20-14-5-8-18-10-14/h1,3-4,9,14,18-19,21H,2,5-8,10-12H2,(H,20,22)
• InChIKey: RCJUAWUOKGPPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(hydroxymethyl)cyclobutyl]methyl}sulfamoyl)-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-({[1-(hydroxymethyl)cyclobutyl]methyl}sulfamoyl)-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-[({[1-(hydroxymethyl)cyclobutyl]methyl}amino)sulfonyl]-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769373
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.4468915
• LogD (pH = 7.4): -2.959156
• Log P: -0.9797556
• Molar Refractivity: 95.0945 cm^3
• Polarizability: 37.58709 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.12
• LOG S: -3.29
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6