N-(1,4-dioxan-2-ylmethyl)-3-[(2-methoxyethyl)(methyl)sulfamoyl]benzamide

• ChemBase ID: 506800
• Molecular Formular: C16H24N2O6S
• Molecular Mass: 372.43656
• Monoisotopic Mass: 372.1355075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCOC2)ccc1)N(CCOC)C
• Canonical SMILES: COCCN(S(=O)(=O)c1cccc(c1)C(=O)NCC1COCCO1)C
• InChI: InChI=1S/C16H24N2O6S/c1-18(6-7-22-2)25(20,21)15-5-3-4-13(10-15)16(19)17-11-14-12-23-8-9-24-14/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,17,19)
• InChIKey: FAMGSCHYVKUWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-3-[(2-methoxyethyl)(methyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-3-[(2-methoxyethyl)(methyl)sulfamoyl]benzamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-3-{[(2-methoxyethyl)(methyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975214
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15173946
• LogD (pH = 7.4): -0.15173942
• Log P: -0.15173931
• Molar Refractivity: 92.8161 cm^3
• Polarizability: 36.47742 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -3.52
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7