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

• ChemBase ID: 49058
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: S(=O)(=O)(c1c(cc(N(Cc2ccccc2)C)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H20N2O2S/c1-3-21(19,20)16-10-9-14(11-15(16)17)18(2)12-13-7-5-4-6-8-13/h4-11H,3,12,17H2,1-2H3
• InChIKey: SHDKSPXEOJQBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562281
• PubChem SID: 162053821
• PubChem CID: 56831958

CALCULATED PROPERTIES

• Acid pKa: 17.78459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3260314
• LogD (pH = 7.4): 2.326141
• Log P: 2.3261425
• Molar Refractivity: 88.4688 cm^3
• Polarizability: 33.700603 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false