4-{[4-(diphenylmethyl)piperazin-1-yl]sulfonyl}aniline

• ChemBase ID: 21574
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: S(=O)(=O)(N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2S/c24-21-11-13-22(14-12-21)29(27,28)26-17-15-25(16-18-26)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18,24H2
• InChIKey: UTMXYPSVCJDFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(diphenylmethyl)piperazin-1-yl]sulfonyl}aniline
• IUPAC Traditional name: 4-[4-(diphenylmethyl)piperazin-1-ylsulfonyl]aniline
• Synonyms: 4-[(4-Benzhydryl-1-piperazinyl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD05870565
• PubChem SID: 160984881
• PubChem CID: 1653089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.663495
• LogD (pH = 7.4): 3.5179944
• Log P: 3.5535357
• Molar Refractivity: 117.6552 cm^3
• Polarizability: 45.934235 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false