4-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}aniline

• ChemBase ID: 57909
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: S(=O)(=O)(N1CCN(c2c(OC)cccc2)CC1)c1ccc(N)cc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C17H21N3O3S/c1-23-17-5-3-2-4-16(17)19-10-12-20(13-11-19)24(21,22)15-8-6-14(18)7-9-15/h2-9H,10-13,18H2,1H3
• InChIKey: ZQFGWAHRMWVHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}aniline
• IUPAC Traditional name: 4-[4-(2-methoxyphenyl)piperazin-1-ylsulfonyl]aniline
• Synonyms: (4-{[4-(2-Methoxyphenyl)piperazin-1-yl]-sulfonyl}phenyl)amine

Database IDs

• MDL Number: MFCD07397893
• PubChem SID: 162062672
• PubChem CID: 6494482

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7779529
• LogD (pH = 7.4): 1.7782673
• Log P: 1.7782713
• Molar Refractivity: 95.7215 cm^3
• Polarizability: 36.64072 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false