N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(thiophene-2-sulfonamido)acetamide

• ChemBase ID: 432911
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)CNS(=O)(=O)c1cccs1)C1CC1
• InChI: InChI=1S/C18H22N2O4S2/c1-2-24-16-9-5-14(6-10-16)13-20(15-7-8-15)17(21)12-19-26(22,23)18-4-3-11-25-18/h3-6,9-11,15,19H,2,7-8,12-13H2,1H3
• InChIKey: TZKFDACCGKOYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• IUPAC Traditional name: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• Synonyms: N-cyclopropyl-N-(4-ethoxybenzyl)-2-[(2-thienylsulfonyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2567518
• LogD (pH = 7.4): 2.2409654
• Log P: 2.2569578
• Molar Refractivity: 100.1141 cm^3
• Polarizability: 39.8186 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.55
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8