4-[(4-methylpiperazin-1-yl)sulfonyl]aniline

• ChemBase ID: 21533
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1ccc(N)cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H17N3O2S/c1-13-6-8-14(9-7-13)17(15,16)11-4-2-10(12)3-5-11/h2-5H,6-9,12H2,1H3
• InChIKey: YEKKOBZSGMPECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperazin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(4-methylpiperazin-1-ylsulfonyl)aniline
• Synonyms: 4-[(4-methylpiperazin-1-yl)sulfonyl]aniline; 4-(4-Methyl-piperazine-1-sulfonyl)-phenylamine; 4-((4-methylpiperazin-1-yl)sulfonyl)aniline; 4-[(4-Methyl-1-piperazinyl)sulfonyl]aniline

Database IDs

• CAS Number: 21623-68-7
• MDL Number: MFCD03050283
• PubChem SID: 160984840
• PubChem CID: 567261

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6338568
• LogD (pH = 7.4): 0.02466226
• Log P: 0.044822343
• Molar Refractivity: 68.7598 cm^3
• Polarizability: 26.758652 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Partition Coefficient: -0.495
• Hydrophobicity(logP): 1.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%