N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 423318
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCNCC2)ccc1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C18H23N3O4S/c1-14-5-6-16(25-14)7-8-20-26(23,24)17-4-2-3-15(13-17)18(22)21-11-9-19-10-12-21/h2-6,13,19-20H,7-12H2,1H3
• InChIKey: HIJAHOIBATYCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperazine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-3-(piperazin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6644913
• LogD (pH = 7.4): 0.048174895
• Log P: 0.6092575
• Molar Refractivity: 99.7584 cm^3
• Polarizability: 38.546444 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.66
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 5