4-(4-bromophenyl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 290445
• Molecular Formular: C12H18BrN3O2S
• Molecular Mass: 348.25922
• Monoisotopic Mass: 347.03030983
• SMILES: O=S(=O)(N1CCN(c2ccc(Br)cc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)c1ccc(cc1)Br)C
• InChI: InChI=1S/C12H18BrN3O2S/c1-14(2)19(17,18)16-9-7-15(8-10-16)12-5-3-11(13)4-6-12/h3-6H,7-10H2,1-2H3
• InChIKey: QJVIMFUCLSDOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-(4-bromophenyl)-N,N-dimethylpiperazine-1-sulfonamide
• Synonyms: 4-(4-Bromophenyl)-N,N-dimethylpiperazine-1-sulfonamide

Database IDs

• CAS Number: 1226808-59-8
• PubChem SID: 180675976
• PubChem CID: 53216215

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4102623
• LogD (pH = 7.4): 1.4103911
• Log P: 1.4103928
• Molar Refractivity: 80.5998 cm^3
• Polarizability: 31.475027 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%