1-N-cyclohexyl-1-N-ethyl-4-methanesulfonylbenzene-1,3-diamine

• ChemBase ID: 49030
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: S(=O)(=O)(c1c(cc(N(C2CCCCC2)CC)cc1)N)C
• Canonical SMILES: CCN(c1ccc(c(c1)N)S(=O)(=O)C)C1CCCCC1
• InChI: InChI=1S/C15H24N2O2S/c1-3-17(12-7-5-4-6-8-12)13-9-10-15(14(16)11-13)20(2,18)19/h9-12H,3-8,16H2,1-2H3
• InChIKey: QHKFJSOJQBUNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-1-N-ethyl-4-methanesulfonylbenzene-1,3-diamine
• IUPAC Traditional name: 1-N-cyclohexyl-1-N-ethyl-4-methanesulfonylbenzene-1,3-diamine
• Synonyms: N1-Cyclohexyl-N1-ethyl-4-(methylsulfonyl)-1,3-benzenediamine

Database IDs

• MDL Number: MFCD13562253
• PubChem SID: 162053793
• PubChem CID: 56831948

CALCULATED PROPERTIES

• Acid pKa: 17.802317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2413173
• LogD (pH = 7.4): 2.2486563
• Log P: 2.2487507
• Molar Refractivity: 84.9534 cm^3
• Polarizability: 32.58923 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false