4-chloro-N-[(2Z)-1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzene-1-sulfonamide

• ChemBase ID: 125167
• Molecular Formular: C19H20ClN3O4S
• Molecular Mass: 421.8978
• Monoisotopic Mass: 421.08630482
• SMILES: O=[N+](c1ccc(CCN2CCCC/C/2=N/S(=O)(=O)c2ccc(Cl)cc2)cc1)[O-]
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)/N=C\1/CCCCN1CCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H20ClN3O4S/c20-16-6-10-18(11-7-16)28(26,27)21-19-3-1-2-13-22(19)14-12-15-4-8-17(9-5-15)23(24)25/h4-11H,1-3,12-14H2
• InChIKey: BKRSVROQVRTSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(2Z)-1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzene-1-sulfonamide; 4-chloro-N-{1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene}benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[(2Z)-1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide; 4-chloro-N-{1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene}benzenesulfonamide
• Synonyms: 4-Chloro-N-(1-(4-nitrophenethyl)piperidin-2-ylidene)benzenesulfonamide; 1-Phenylethylpiperidylidene-2-(4-chlorophenyl)sulfonamide

Database IDs

• CAS Number: 93100-99-3; 93101-02-1
• PubChem SID: 162219517
• PubChem CID: 57501076
• Wikipedia Title: 1-Phenylethylpiperidylidene-2-(4-chlorophenyl)sulfonamide

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9538698
• LogD (pH = 7.4): 3.9539292
• Log P: 3.9539301
• Molar Refractivity: 107.8195 cm^3
• Polarizability: 41.802208 Å^3
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-111 °C (230-231.8°F)

Pharmacology Properties

• Legal Status: Legal

Product Information

• Purity: 95+%