N-(1,4-dioxan-2-ylmethyl)-3-sulfamoylbenzamide

• ChemBase ID: 650756
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCOC2)ccc1)N
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N)NCC1COCCO1
• InChI: InChI=1S/C12H16N2O5S/c13-20(16,17)11-3-1-2-9(6-11)12(15)14-7-10-8-18-4-5-19-10/h1-3,6,10H,4-5,7-8H2,(H,14,15)(H2,13,16,17)
• InChIKey: AUKJIPIMDTUNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-3-sulfamoylbenzamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-3-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-(1,4-dioxan-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.936259
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55213016
• LogD (pH = 7.4): -0.55323344
• Log P: -0.5521159
• Molar Refractivity: 71.9792 cm^3
• Polarizability: 28.436739 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.14
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 4