N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,1-dioxo-2,5-dihydro-1λ6-thiophene-3-sulfonamide

• ChemBase ID: 824720
• Molecular Formular: C16H20N2O4S2
• Molecular Mass: 368.471
• Monoisotopic Mass: 368.08644913
• SMILES: S(=O)(=O)(C1=CCS(=O)(=O)C1)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNS(=O)(=O)C1=CCS(=O)(=O)C1
• InChI: InChI=1S/C16H20N2O4S2/c1-3-15-11(2)14-8-12(4-5-16(14)18-15)9-17-24(21,22)13-6-7-23(19,20)10-13/h4-6,8,17-18H,3,7,9-10H2,1-2H3
• InChIKey: WXLUNWACZYSBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonamide
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,5-dihydrothiophene-3-sulfonamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.756141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8802416
• LogD (pH = 7.4): 0.87857205
• Log P: 0.8802629
• Molar Refractivity: 95.683 cm^3
• Polarizability: 38.622658 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.98
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 4