N-(3-cyanophenyl)aminosulfonamide

• ChemBase ID: 254715
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: S(=O)(=O)(Nc1cc(C#N)ccc1)N
• Canonical SMILES: N#Cc1cccc(c1)NS(=O)(=O)N
• InChI: InChI=1S/C7H7N3O2S/c8-5-6-2-1-3-7(4-6)10-13(9,11)12/h1-4,10H,(H2,9,11,12)
• InChIKey: LUTLSZGLFSAVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)aminosulfonamide
• IUPAC Traditional name: N-(3-cyanophenyl)aminosulfonamide
• Synonyms: N-(3-cyanophenyl)sulfamide

Database IDs

• MDL Number: MFCD09863348
• PubChem SID: 164310625
• PubChem CID: 25672010

CALCULATED PROPERTIES

• Acid pKa: 10.312753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25357914
• LogD (pH = 7.4): -0.25404328
• Log P: -0.2535732
• Molar Refractivity: 47.2375 cm^3
• Polarizability: 19.03619 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.55

Product Information

• Purity: 95%