2-cyano-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 250965
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: S(=O)(=O)(c1c(C#N)cccc1)Nc1ccccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C13H10N2O2S/c14-10-11-6-4-5-9-13(11)18(16,17)15-12-7-2-1-3-8-12/h1-9,15H
• InChIKey: IQNKZUQUGOTVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-cyano-N-phenylbenzenesulfonamide
• Synonyms: 2-cyano-N-phenylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD04940987
• PubChem SID: 164306875
• PubChem CID: 8891631

CALCULATED PROPERTIES

• Acid pKa: 7.0725846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3068633
• LogD (pH = 7.4): 1.9163684
• Log P: 2.3170073
• Molar Refractivity: 68.6118 cm^3
• Polarizability: 27.022232 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%