4-(4-methanesulfonylpiperazin-1-yl)aniline

• ChemBase ID: 14801
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: N1(c2ccc(cc2)N)CCN(CC1)S(=O)(=O)C
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H17N3O2S/c1-17(15,16)14-8-6-13(7-9-14)11-4-2-10(12)3-5-11/h2-5H,6-9,12H2,1H3
• InChIKey: DFLQDPGZILSRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-methanesulfonylpiperazin-1-yl)aniline
• Synonyms: 4-[4-(Methylsulphonyl)piperazin-1-yl]aniline; 4-(4-Methanesulfonyl-piperazin-1-yl)-phenylamine; 4-(4-(methylsulfonyl)piperazin-1-yl)aniline

Database IDs

• CAS Number: 442549-42-0
• MDL Number: MFCD03848236
• PubChem SID: 160978108
• PubChem CID: 941914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54864836
• LogD (pH = 7.4): -0.18592633
• Log P: -0.17858355
• Molar Refractivity: 69.1093 cm^3
• Polarizability: 26.419542 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%