4-amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 11512
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(N(C1CCCCC1)C)c1ccc(N)cc1
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)N)C1CCCCC1
• InChI: InChI=1S/C13H20N2O2S/c1-15(12-5-3-2-4-6-12)18(16,17)13-9-7-11(14)8-10-13/h7-10,12H,2-6,14H2,1H3
• InChIKey: BIWPQNWGSVWCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-cyclohexyl-N-methylbenzenesulfonamide
• Synonyms: 4-Amino-N-cyclohexyl-N-methyl-benzenesulfonamide; 4-amino-N-cyclohexyl-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 7467-48-3
• MDL Number: MFCD01626085
• PubChem SID: 160974819
• PubChem CID: 344191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9966317
• LogD (pH = 7.4): 1.996969
• Log P: 1.9969733
• Molar Refractivity: 73.7239 cm^3
• Polarizability: 28.904608 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.641

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%