N-butyl-4-ethanesulfonamido-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 524506
• Molecular Formular: C18H24N2O3S2
• Molecular Mass: 380.52476
• Monoisotopic Mass: 380.12283464
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N(Cc2cscc2)CCCC)cc1)CC
• Canonical SMILES: CCCCN(C(=O)c1ccc(cc1)NS(=O)(=O)CC)Cc1ccsc1
• InChI: InChI=1S/C18H24N2O3S2/c1-3-5-11-20(13-15-10-12-24-14-15)18(21)16-6-8-17(9-7-16)19-25(22,23)4-2/h6-10,12,14,19H,3-5,11,13H2,1-2H3
• InChIKey: NNANYGHBEHXYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-ethanesulfonamido-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: N-butyl-4-ethanesulfonamido-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: N-butyl-4-[(ethylsulfonyl)amino]-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.190058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.98211
• LogD (pH = 7.4): 2.976005
• Log P: 2.9821887
• Molar Refractivity: 102.0774 cm^3
• Polarizability: 39.61829 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: 3.72
• LOG S: -5.15
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 8