N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 512101
• Molecular Formular: C19H24N2O3S3
• Molecular Mass: 424.60046
• Monoisotopic Mass: 424.09490564
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3sccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C19H24N2O3S3/c22-19(16-13-26-17-7-2-1-6-15(16)17)21-9-3-5-14(12-21)11-20-27(23,24)18-8-4-10-25-18/h4,8,10,13-14,20H,1-3,5-7,9,11-12H2
• InChIKey: UYTNHCKBEKSUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.724365
• LogD (pH = 7.4): 3.7095215
• Log P: 3.7245586
• Molar Refractivity: 109.0164 cm^3
• Polarizability: 42.25263 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -5.54
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4