N-methyl-N-(3-methylbutyl)-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 769585
• Molecular Formular: C18H24N2O3S2
• Molecular Mass: 380.52476
• Monoisotopic Mass: 380.12283464
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCC(C)C)C)ccc1)NCc1cscc1
• Canonical SMILES: CC(CCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1ccsc1)C)C
• InChI: InChI=1S/C18H24N2O3S2/c1-14(2)7-9-20(3)18(21)16-5-4-6-17(11-16)25(22,23)19-12-15-8-10-24-13-15/h4-6,8,10-11,13-14,19H,7,9,12H2,1-3H3
• InChIKey: IKUSRARKNRMUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(3-methylbutyl)-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-methyl-N-(3-methylbutyl)-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-methyl-N-(3-methylbutyl)-3-{[(3-thienylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2167616
• LogD (pH = 7.4): 3.2154691
• Log P: 3.2167783
• Molar Refractivity: 102.125 cm^3
• Polarizability: 39.587353 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.52
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7