N-methyl-3-{[3-(3-methylphenyl)propyl]sulfamoyl}-N-propylbenzamide

• ChemBase ID: 526252
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCC)C)ccc1)NCCCc1cc(ccc1)C
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)S(=O)(=O)NCCCc1cccc(c1)C)C
• InChI: InChI=1S/C21H28N2O3S/c1-4-14-23(3)21(24)19-11-6-12-20(16-19)27(25,26)22-13-7-10-18-9-5-8-17(2)15-18/h5-6,8-9,11-12,15-16,22H,4,7,10,13-14H2,1-3H3
• InChIKey: ZVVHXVIXAWNROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[3-(3-methylphenyl)propyl]sulfamoyl}-N-propylbenzamide
• IUPAC Traditional name: N-methyl-3-{[3-(3-methylphenyl)propyl]sulfamoyl}-N-propylbenzamide
• Synonyms: N-methyl-3-({[3-(3-methylphenyl)propyl]amino}sulfonyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9513838
• LogD (pH = 7.4): 3.9501338
• Log P: 3.9513998
• Molar Refractivity: 110.2668 cm^3
• Polarizability: 42.677395 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -5.23
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 8