N-cyclobutyl-3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 488288
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCC2)ccc1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C16H23N3O4S/c1-17-15(20)9-10-19(2)24(22,23)14-8-3-5-12(11-14)16(21)18-13-6-4-7-13/h3,5,8,11,13H,4,6-7,9-10H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: PAJVSMAYAUHCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-cyclobutyl-3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}benzamide
• Synonyms: N-cyclobutyl-3-({methyl[3-(methylamino)-3-oxopropyl]amino}sulfonyl)benzamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.6
• LOG S: -2.29
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 91.2995 cm^3
• Polarizability: 35.5547 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.028709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1428076
• LogD (pH = 7.4): 0.14280768
• Log P: 0.14280778