N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 501506
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(NCc1nnc(s1)CC)c1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCc1nnc(s1)CNS(=O)(=O)c1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O3S2/c1-2-14-18-19-15(24-14)11-17-25(22,23)13-7-5-12(6-8-13)16(21)20-9-3-4-10-20/h5-8,17H,2-4,9-11H2,1H3
• InChIKey: RXSYTHMLLVHNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(1-pyrrolidinylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9030105
• LogD (pH = 7.4): 0.9017269
• Log P: 0.9030288
• Molar Refractivity: 97.8638 cm^3
• Polarizability: 37.128216 Å^3
• Polar Surface Area: 92.26 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: 0.56
• LOG S: -2.45
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5