4-amino-N-cyclohexylbenzene-1-sulfonamide

• ChemBase ID: 21514
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(NC1CCCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H18N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h6-9,11,14H,1-5,13H2
• InChIKey: TWDXGFYTZRHHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-cyclohexylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-cyclohexylbenzenesulfonamide
• Synonyms: 4-Amino-N-cyclohexylbenzenesulfonamide

Database IDs

• CAS Number: 53668-37-4
• MDL Number: MFCD03488727
• PubChem SID: 160984821
• PubChem CID: 730226

CALCULATED PROPERTIES

• Acid pKa: 10.927568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7729629
• LogD (pH = 7.4): 1.7731788
• Log P: 1.7732972
• Molar Refractivity: 68.8272 cm^3
• Polarizability: 27.06666 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%