1-N-cyclohexyl-4-(ethanesulfonyl)-1-N-methylbenzene-1,3-diamine

• ChemBase ID: 49056
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: S(=O)(=O)(c1c(cc(N(C2CCCCC2)C)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N(C1CCCCC1)C
• InChI: InChI=1S/C15H24N2O2S/c1-3-20(18,19)15-10-9-13(11-14(15)16)17(2)12-7-5-4-6-8-12/h9-12H,3-8,16H2,1-2H3
• InChIKey: BKGLYDQENKYEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-4-(ethanesulfonyl)-1-N-methylbenzene-1,3-diamine
• IUPAC Traditional name: 1-N-cyclohexyl-4-(ethanesulfonyl)-1-N-methylbenzene-1,3-diamine
• Synonyms: N1-Cyclohexyl-4-(ethylsulfonyl)-N1-methyl-1,3-benzenediamine

Database IDs

• MDL Number: MFCD13562279
• PubChem SID: 162053819
• PubChem CID: 56831957

CALCULATED PROPERTIES

• Acid pKa: 17.78719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3980505
• LogD (pH = 7.4): 2.4009035
• Log P: 2.40094
• Molar Refractivity: 84.8704 cm^3
• Polarizability: 32.589233 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