N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methanesulfonyl-5-(piperazin-1-yl)aniline

• ChemBase ID: 129158
• Molecular Formular: C21H28ClN3O4S
• Molecular Mass: 453.98272
• Monoisotopic Mass: 453.14890507
• SMILES: COc1cc(Cl)cc(c1OC)C(C)Nc1cc(ccc1S(=O)(=O)C)N1CCNCC1
• Canonical SMILES: COc1c(OC)cc(cc1C(Nc1cc(ccc1S(=O)(=O)C)N1CCNCC1)C)Cl
• InChI: InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
• InChIKey: BSLXKMCHXRCBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methanesulfonyl-5-(piperazin-1-yl)aniline
• IUPAC Traditional name: N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methanesulfonyl-5-(piperazin-1-yl)aniline
• Synonyms: PRX-07034

Database IDs

• CAS Number: ?
• PubChem SID: 162223455
• PubChem CID: 11532574
• Wikipedia Title: PRX-07034

CALCULATED PROPERTIES

• Acid pKa: 14.328815
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.59569055
• LogD (pH = 7.4): 1.0339248
• Log P: 2.2881982
• Molar Refractivity: 122.202 cm^3
• Polarizability: 46.95501 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled