2-chloro-5-[(4-methylpiperazin-1-yl)sulfonyl]aniline

• ChemBase ID: 49161
• Molecular Formular: C11H16ClN3O2S
• Molecular Mass: 289.78164
• Monoisotopic Mass: 289.06517545
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C11H16ClN3O2S/c1-14-4-6-15(7-5-14)18(16,17)9-2-3-10(12)11(13)8-9/h2-3,8H,4-7,13H2,1H3
• InChIKey: FHORSCVYNQWSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-methylpiperazin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 2-chloro-5-(4-methylpiperazin-1-ylsulfonyl)aniline
• Synonyms: 2-chloro-5-[(4-methylpiperazin-1-yl)sulfonyl]aniline; 2-Chloro-5-[(4-methyl-1-piperazinyl)sulfonyl]-aniline

Database IDs

• MDL Number: MFCD07323301
• PubChem SID: 162053924
• PubChem CID: 4962772

CALCULATED PROPERTIES

• Acid pKa: 19.07365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.010693105
• LogD (pH = 7.4): 0.62977356
• Log P: 0.648867
• Molar Refractivity: 73.5646 cm^3
• Polarizability: 28.678812 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.928

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%