4-cyano-N-cyclopropylbenzene-1-sulfonamide

• ChemBase ID: 258421
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H10N2O2S/c11-7-8-1-5-10(6-2-8)15(13,14)12-9-3-4-9/h1-2,5-6,9,12H,3-4H2
• InChIKey: HZBDUBMSTOBGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-cyclopropylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-N-cyclopropylbenzenesulfonamide
• Synonyms: 4-cyano-N-cyclopropylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06388066
• PubChem SID: 164314331
• PubChem CID: 2529983

CALCULATED PROPERTIES

• Acid pKa: 9.979487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1246006
• LogD (pH = 7.4): 1.1236017
• Log P: 1.1246134
• Molar Refractivity: 56.0454 cm^3
• Polarizability: 22.254099 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%