3-amino-N,N-diethyl-4-(4-ethylpiperazin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 241418
• Molecular Formular: C16H28N4O2S
• Molecular Mass: 340.48412
• Monoisotopic Mass: 340.19329716
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(CC2)CC)cc1)N)N(CC)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1N)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C16H28N4O2S/c1-4-18-9-11-19(12-10-18)16-8-7-14(13-15(16)17)23(21,22)20(5-2)6-3/h7-8,13H,4-6,9-12,17H2,1-3H3
• InChIKey: KIMXPFIREPMHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(4-ethylpiperazin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(4-ethylpiperazin-1-yl)benzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-(4-ethyl-piperazin-1-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD06366734
• PubChem SID: 164297328
• PubChem CID: 4961606

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0540712
• LogD (pH = 7.4): 0.6768464
• Log P: 1.2232901
• Molar Refractivity: 97.4342 cm^3
• Polarizability: 37.09575 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%