N-(3-chloroquinoxalin-2-yl)thiophene-2-sulfonamide

• ChemBase ID: 249813
• Molecular Formular: C12H8ClN3O2S2
• Molecular Mass: 325.79382
• Monoisotopic Mass: 324.97464619
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1sccc1
• Canonical SMILES: Clc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C12H8ClN3O2S2/c13-11-12(15-9-5-2-1-4-8(9)14-11)16-20(17,18)10-6-3-7-19-10/h1-7H,(H,15,16)
• InChIKey: QBQLVTHNNAKGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)thiophene-2-sulfonamide
• Synonyms: N-(3-chloroquinoxalin-2-yl)thiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD07322883
• PubChem SID: 164305723
• PubChem CID: 4962706

CALCULATED PROPERTIES

• Acid pKa: 6.9807963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1393726
• LogD (pH = 7.4): 2.7062438
• Log P: 3.151861
• Molar Refractivity: 76.7279 cm^3
• Polarizability: 31.598114 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 176°C
• Hydrophobicity(logP): 2.468

Product Information

• Purity: 95%