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

• ChemBase ID: 845445
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O3S2/c1-12-18-19-15(24-12)7-8-17-25(22,23)14-6-4-5-13(11-14)16(21)20-9-2-3-10-20/h4-6,11,17H,2-3,7-10H2,1H3
• InChIKey: FFYNBYOWUCFKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43948656
• LogD (pH = 7.4): 0.43823493
• Log P: 0.43950567
• Molar Refractivity: 97.9363 cm^3
• Polarizability: 37.12725 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: 0.15
• LOG S: -3.41
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5