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

• ChemBase ID: 315102
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc(no1)CC)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: CCc1noc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C16H21N5O4S/c1-2-14-19-15(25-20-14)11-18-26(23,24)13-5-3-4-12(10-13)16(22)21-8-6-17-7-9-21/h3-5,10,17-18H,2,6-9,11H2,1H3
• InChIKey: OIRZGVUDBDKGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.85899
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8647939
• LogD (pH = 7.4): -0.14046203
• Log P: 0.42103055
• Molar Refractivity: 96.5468 cm^3
• Polarizability: 36.8656 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.76
• LOG S: -2.63
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 5