3-[(2,1,3-benzoxadiazol-5-ylmethyl)sulfamoyl]-N-[2-(methylamino)ethyl]benzamide

• ChemBase ID: 860032
• Molecular Formular: C17H19N5O4S
• Molecular Mass: 389.42886
• Monoisotopic Mass: 389.11577511
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC)ccc1)NCc1cc2c(non2)cc1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C17H19N5O4S/c1-18-7-8-19-17(23)13-3-2-4-14(10-13)27(24,25)20-11-12-5-6-15-16(9-12)22-26-21-15/h2-6,9-10,18,20H,7-8,11H2,1H3,(H,19,23)
• InChIKey: QSUZWQUYUZRIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,1,3-benzoxadiazol-5-ylmethyl)sulfamoyl]-N-[2-(methylamino)ethyl]benzamide
• IUPAC Traditional name: 3-[(2,1,3-benzoxadiazol-5-ylmethyl)sulfamoyl]-N-[2-(methylamino)ethyl]benzamide
• Synonyms: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]sulfonyl}-N-[2-(methylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.049106
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5933266
• LogD (pH = 7.4): -1.5429008
• Log P: 0.15456878
• Molar Refractivity: 100.5015 cm^3
• Polarizability: 39.59421 Å^3
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.92
• LOG S: -2.83
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 7