N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(thiophene-2-sulfonamido)acetamide

• ChemBase ID: 572815
• Molecular Formular: C17H20N2O4S2
• Molecular Mass: 380.4817
• Monoisotopic Mass: 380.08644913
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CNS(=O)(=O)c1cccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H20N2O4S2/c1-3-9-19(13-14-6-4-7-15(11-14)23-2)16(20)12-18-25(21,22)17-8-5-10-24-17/h3-8,10-11,18H,1,9,12-13H2,2H3
• InChIKey: FLRXTWARGLKOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(thiophene-2-sulfonamido)acetamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(thiophene-2-sulfonamido)acetamide
• Synonyms: N-allyl-N-(3-methoxybenzyl)-2-[(2-thienylsulfonyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1656291
• LogD (pH = 7.4): 2.1498427
• Log P: 2.1658351
• Molar Refractivity: 97.317 cm^3
• Polarizability: 38.455734 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: 2.79
• LOG S: -4.36
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8