4-methoxy-N-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 550719
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2sccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O4S2/c1-24-15-6-8-16(9-7-15)26(22,23)19-12-14-4-2-10-20(13-14)18(21)17-5-3-11-25-17/h3,5-9,11,14,19H,2,4,10,12-13H2,1H3
• InChIKey: IXLUYJIRMALTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• Synonyms: 4-methoxy-N-{[1-(2-thienylcarbonyl)-3-piperidinyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1681907
• LogD (pH = 7.4): 2.1678545
• Log P: 2.1681952
• Molar Refractivity: 101.5777 cm^3
• Polarizability: 39.598373 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -4.06
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4