N-benzyl-4-sulfamoylbenzamide

• ChemBase ID: 1522
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: c1cc(ccc1C(=O)NCc1ccccc1)S(=O)(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1
• InChI: InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)
• InChIKey: CZKNSZUJCJHTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-sulfamoylbenzamide
• IUPAC Traditional name: @N-benzyl-4-sulfamoyl-benzamide
• Synonyms: N-Benzyl-4-Sulfamoyl-Benzamide

Database IDs

• PubChem SID: 46507820; 160964979
• PubChem CID: 4347

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.949555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3780524
• LogD (pH = 7.4): 1.3769822
• Log P: 1.3780661
• Molar Refractivity: 76.8036 cm^3
• Polarizability: 29.880333 Å^3
• Polar Surface Area: 89.26 Å^2

ALOGPS 2.1

• Solubility (Water): 4.51e-02 g/l
• Log P: 1.27
• LOG S: -3.81

DETAILS

DrugBank - DB01748

Drug information: experimental