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

• ChemBase ID: 49064
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: S(=O)(=O)(c1c(cc(N(Cc2ccccc2)CC)cc1)N)CC
• Canonical SMILES: CCN(c1ccc(c(c1)N)S(=O)(=O)CC)Cc1ccccc1
• InChI: InChI=1S/C17H22N2O2S/c1-3-19(13-14-8-6-5-7-9-14)15-10-11-17(16(18)12-15)22(20,21)4-2/h5-12H,3-4,13,18H2,1-2H3
• InChIKey: NIVWFDMTJBSKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562287
• PubChem SID: 162053827
• PubChem CID: 56831960

CALCULATED PROPERTIES

• Acid pKa: 17.778437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6827517
• LogD (pH = 7.4): 2.682948
• Log P: 2.6829505
• Molar Refractivity: 93.2174 cm^3
• Polarizability: 35.54297 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false