5-[(4-benzylpiperazin-1-yl)sulfonyl]-2-chloroaniline

• ChemBase ID: 49162
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H20ClN3O2S/c18-16-7-6-15(12-17(16)19)24(22,23)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
• InChIKey: JXJZQCMQAXGUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperazin-1-yl)sulfonyl]-2-chloroaniline
• IUPAC Traditional name: 5-(4-benzylpiperazin-1-ylsulfonyl)-2-chloroaniline
• Synonyms: 5-[(4-Benzyl-1-piperazinyl)sulfonyl]-2-chloroaniline

Database IDs

• MDL Number: MFCD13562331
• PubChem SID: 162053925
• PubChem CID: 53410187

CALCULATED PROPERTIES

• Acid pKa: 19.073648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6053455
• LogD (pH = 7.4): 2.3475056
• Log P: 2.3733401
• Molar Refractivity: 98.1772 cm^3
• Polarizability: 38.222797 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false