4-methyl-2-phenylpiperazine-1-sulfonamide

• ChemBase ID: 268888
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: S(=O)(=O)(N1C(CN(CC1)C)c1ccccc1)N
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)S(=O)(=O)N
• InChI: InChI=1S/C11H17N3O2S/c1-13-7-8-14(17(12,15)16)11(9-13)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,12,15,16)
• InChIKey: WPMACSYNVGRFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-methyl-2-phenylpiperazine-1-sulfonamide
• Synonyms: 4-methyl-2-phenylpiperazine-1-sulfonamide

Database IDs

• MDL Number: MFCD11205218
• PubChem SID: 164324798
• PubChem CID: 43132050

CALCULATED PROPERTIES

• Acid pKa: 10.845582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86914194
• LogD (pH = 7.4): 0.045250222
• Log P: 0.087407984
• Molar Refractivity: 66.9679 cm^3
• Polarizability: 27.171911 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%