4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

C23H23Cl3N2O2S — CID 134920722

About 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (PubChem CID 134920722) has the molecular formula C23H23Cl3N2O2S and a molecular weight of 497.88 g/mol. Its IUPAC name is 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.

Molecular Properties

• Compound Name: 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
• PubChem CID: 134920722
• Molecular Formula: C23H23Cl3N2O2S
• Molecular Weight: 497.88 g/mol
• Exact Mass: 496.05
• IUPAC Name: 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
• SMILES: Cc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C23H23Cl3N2O2S/c1-16-7-9-19(10-8-16)31-23(21(28(29)30)20(24)22(25)26)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3/b23-21-
• InChIKey: IJEZJSYHGMKGPK-LNVKXUELSA-N
• XLogP: 7.37
• TPSA: 46.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.88
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?

The IUPAC name of 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (CID 134920722) is 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.

What is the SMILES notation for 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?

The canonical SMILES for 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is Cc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCC(Cc3ccccc3)CC2)cc1.

What is the InChIKey of 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?

The InChIKey is IJEZJSYHGMKGPK-LNVKXUELSA-N. The full InChI is InChI=1S/C23H23Cl3N2O2S/c1-16-7-9-19(10-8-16)31-23(21(28(29)30)20(24)22(25)26)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3/b23-21-.

What are the key properties of 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?

4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine has a molecular weight of 497.88 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is sourced from PubChem (CID 134920722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).