N-cyclohexyl-4-isothiocyanatobenzene-1-sulfonamide

• ChemBase ID: 27707
• Molecular Formular: C13H16N2O2S2
• Molecular Mass: 296.40834
• Monoisotopic Mass: 296.06531976
• SMILES: S(=O)(=O)(NC1CCCCC1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C13H16N2O2S2/c16-19(17,15-12-4-2-1-3-5-12)13-8-6-11(7-9-13)14-10-18/h6-9,12,15H,1-5H2
• InChIKey: BDUCEZUQSKMLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: N-cyclohexyl-4-isothiocyanatobenzenesulfonamide
• Synonyms: N-Cyclohexyl-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD09971972
• PubChem SID: 160991014
• PubChem CID: 25219007

CALCULATED PROPERTIES

• Acid pKa: 10.037067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6240368
• LogD (pH = 7.4): 3.623162
• Log P: 3.6240485
• Molar Refractivity: 81.1897 cm^3
• Polarizability: 31.614979 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false