3-amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 276550
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(N(C1CCCCC1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C13H20N2O2S/c1-15(12-7-3-2-4-8-12)18(16,17)13-9-5-6-11(14)10-13/h5-6,9-10,12H,2-4,7-8,14H2,1H3
• InChIKey: GAUJWFHQFKLTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclohexyl-N-methylbenzenesulfonamide
• Synonyms: 3-amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09742338
• PubChem SID: 164332460
• PubChem CID: 16795512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9965816
• LogD (pH = 7.4): 1.9969684
• Log P: 1.9969733
• Molar Refractivity: 73.7239 cm^3
• Polarizability: 28.90544 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%