N-butyl-N-(3-chloroquinoxalin-2-yl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 229425
• Molecular Formular: C19H20ClN3O2S
• Molecular Mass: 389.899
• Monoisotopic Mass: 389.09647558
• SMILES: S(=O)(=O)(N(c1nc2c(nc1Cl)cccc2)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccc(cc1)C)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C19H20ClN3O2S/c1-3-4-13-23(26(24,25)15-11-9-14(2)10-12-15)19-18(20)21-16-7-5-6-8-17(16)22-19/h5-12H,3-4,13H2,1-2H3
• InChIKey: FCSYXBYCCWBYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(3-chloroquinoxalin-2-yl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-butyl-N-(3-chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide
• Synonyms: N-Butyl-N-(3-chloro-quinoxalin-2-yl)-4-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03966856
• PubChem SID: 164285335
• PubChem CID: 2392249

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2664194
• LogD (pH = 7.4): 5.2664194
• Log P: 5.2664194
• Molar Refractivity: 104.2737 cm^3
• Polarizability: 41.99212 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.029

Product Information

• Purity: 95%