4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine

C₁₉H₂₃BrClNO₂S — CID 174503509

About 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine

4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine (PubChem CID 174503509) has the molecular formula C₁₉H₂₃BrClNO₂S and a molecular weight of 444.82 g/mol. Its IUPAC name is 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine.

Molecular Properties

• Compound Name: 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine
• PubChem CID: 174503509
• Molecular Formula: C₁₉H₂₃BrClNO₂S
• Molecular Weight: 444.82 g/mol
• Exact Mass: 443.03
• IUPAC Name: 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine
• SMILES: Cc1cc(S(=O)(=O)N2CCC(C3C=CCC=C3Br)CC2)c(C)cc1Cl
• InChI: InChI=1S/C19H23BrClNO2S/c1-13-12-19(14(2)11-18(13)21)25(23,24)22-9-7-15(8-10-22)16-5-3-4-6-17(16)20/h3,5-6,11-12,15-16H,4,7-10H2,1-2H3
• InChIKey: SGIBVRSHFABFLR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.82
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine?

The IUPAC name of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine (CID 174503509) is 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine.

What is the SMILES notation for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine?

The canonical SMILES for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine is Cc1cc(S(=O)(=O)N2CCC(C3C=CCC=C3Br)CC2)c(C)cc1Cl.

What is the InChIKey of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine?

The InChIKey is SGIBVRSHFABFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClNO2S/c1-13-12-19(14(2)11-18(13)21)25(23,24)22-9-7-15(8-10-22)16-5-3-4-6-17(16)20/h3,5-6,11-12,15-16H,4,7-10H2,1-2H3.

What are the key properties of 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine?

4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine has a molecular weight of 444.82 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine is sourced from PubChem (CID 174503509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174503509 — identifiers, structure, computed properties (public domain)

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