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

C22H21Cl3N2O2S — CID 134920721

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

4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (PubChem CID 134920721) has the molecular formula C22H21Cl3N2O2S and a molecular weight of 483.85 g/mol. Its IUPAC name is 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.

Molecular Properties

• Compound Name: 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
• PubChem CID: 134920721
• Molecular Formula: C22H21Cl3N2O2S
• Molecular Weight: 483.85 g/mol
• Exact Mass: 482.04
• IUPAC Name: 4-phenyl-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(c3ccccc3)CC2)cc1
• InChI: InChI=1S/C22H21Cl3N2O2S/c1-15-7-9-18(10-8-15)30-22(20(27(28)29)19(23)21(24)25)26-13-11-17(12-14-26)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/b22-20-
• InChIKey: QHTDCZTZTPHPKU-XDOYNYLZSA-N
• XLogP: 7.30
• TPSA: 46.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.85
LogP ≤ 5	7.30
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-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?

The IUPAC name of 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (CID 134920721) is 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.

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

The canonical SMILES for 4-phenyl-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(c3ccccc3)CC2)cc1.

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

The InChIKey is QHTDCZTZTPHPKU-XDOYNYLZSA-N. The full InChI is InChI=1S/C22H21Cl3N2O2S/c1-15-7-9-18(10-8-15)30-22(20(27(28)29)19(23)21(24)25)26-13-11-17(12-14-26)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/b22-20-.

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

4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine has a molecular weight of 483.85 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is sourced from PubChem (CID 134920721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).