4-(piperazine-1-sulfonyl)aniline

• ChemBase ID: 34345
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: c1cc(ccc1N)S(=O)(=O)N1CCNCC1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H15N3O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
• InChIKey: GFDCXCIQDDYTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-(piperazine-1-sulfonyl)aniline
• Synonyms: 4-(Piperazin-1-ylsulfonyl)aniline

Database IDs

• CAS Number: 69249-13-4
• MDL Number: MFCD03444527
• PubChem SID: 160997652
• PubChem CID: 2760427

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0001843
• LogD (pH = 7.4): -0.5368203
• Log P: -0.3382256
• Molar Refractivity: 63.4651 cm^3
• Polarizability: 24.9232 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false