4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonamide

• ChemBase ID: 5761
• Molecular Formular: C10H9ClN4O2S
• Molecular Mass: 284.72206
• Monoisotopic Mass: 284.01347423
• SMILES: NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1
• Canonical SMILES: Clc1cncc(n1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)
• InChIKey: RSNSGNZRUMHXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
• Synonyms: 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide

Database IDs

• PubChem SID: 99444605; 160969188
• PubChem CID: 9994066

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.742957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0025332
• LogD (pH = 7.4): 1.0023623
• Log P: 1.0025369
• Molar Refractivity: 68.5679 cm^3
• Polarizability: 26.592737 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.04
• LOG S: -3.38
• Solubility (Water): 1.20e-01 g/l

DETAILS

DrugBank - DB08134

Drug information: experimental