3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase ID: 495591
• Molecular Formular: C16H24N2O4S2
• Molecular Mass: 372.50276
• Monoisotopic Mass: 372.11774926
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCSC)C)ccc1)NCC1(CC1)CO
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)NCC1(CO)CC1)C
• InChI: InChI=1S/C16H24N2O4S2/c1-18(8-9-23-2)15(20)13-4-3-5-14(10-13)24(21,22)17-11-16(12-19)6-7-16/h3-5,10,17,19H,6-9,11-12H2,1-2H3
• InChIKey: KKTXEAOCDPBBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• Synonyms: 3-[({[1-(hydroxymethyl)cyclopropyl]methyl}amino)sulfonyl]-N-methyl-N-[2-(methylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77110505
• LogD (pH = 7.4): 0.7698492
• Log P: 0.7711212
• Molar Refractivity: 97.2251 cm^3
• Polarizability: 38.00696 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.38
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 8