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

• ChemBase ID: 232990
• Molecular Formular: C15H26N4O2S
• Molecular Mass: 326.45754
• Monoisotopic Mass: 326.17764709
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(CC2)C)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)N1CCN(CC1)C)CC
• InChI: InChI=1S/C15H26N4O2S/c1-4-19(5-2)22(20,21)13-6-7-15(14(16)12-13)18-10-8-17(3)9-11-18/h6-7,12H,4-5,8-11,16H2,1-3H3
• InChIKey: FRIAPOXGQKDNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06650678
• PubChem SID: 164288900
• PubChem CID: 3274747

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1653693
• LogD (pH = 7.4): 0.48843727
• Log P: 0.86648214
• Molar Refractivity: 92.6856 cm^3
• Polarizability: 35.257004 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.974

Product Information

• Purity: 95%