3-[(4-methylpiperazin-1-yl)sulfonyl]aniline

• ChemBase ID: 14625
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: N1(S(=O)(=O)c2cc(ccc2)N)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C11H17N3O2S/c1-13-5-7-14(8-6-13)17(15,16)11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3
• InChIKey: LENADRWBVLFBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 3-(4-methylpiperazin-1-ylsulfonyl)aniline
• Synonyms: 3-((4-methylpiperazin-1-yl)sulfonyl)aniline; 3-[(4-methylpiperazine-1-)sulfonyl]aniline; 3-(4-Methyl-piperazine-1-sulfonyl)-phenylamine

Database IDs

• CAS Number: 436095-35-1
• MDL Number: MFCD04035371
• PubChem SID: 160977932
• PubChem CID: 3197648

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.632546
• LogD (pH = 7.4): 0.024738934
• Log P: 0.044822343
• Molar Refractivity: 68.7598 cm^3
• Polarizability: 26.759474 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%