4-cyano-N-(furan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 258600
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C12H10N2O3S/c13-8-10-3-5-12(6-4-10)18(15,16)14-9-11-2-1-7-17-11/h1-7,14H,9H2
• InChIKey: XNDCZCNCAKWYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-(furan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-N-(furan-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-cyano-N-(furan-2-ylmethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD08866960
• PubChem SID: 164314510
• PubChem CID: 8403092

CALCULATED PROPERTIES

• Acid pKa: 9.968796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4437555
• LogD (pH = 7.4): 1.4427316
• Log P: 1.4437686
• Molar Refractivity: 65.8377 cm^3
• Polarizability: 25.77401 Å^3
• Polar Surface Area: 83.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%