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

C19H23BrClNO2S — CID 174503509

IUPAC4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCC(C3C=CCC=C3Br)CC2)c(C)cc1Cl
InChIInChI=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
InChIKeySGIBVRSHFABFLR-UHFFFAOYSA-N
MW444.82 g/mol
LogP5.21
Rot. Bonds3

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 Name4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine
PubChem CID174503509
Molecular FormulaC19H23BrClNO2S
Molecular Weight444.82 g/mol
Exact Mass443.03
IUPAC Name4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCC(C3C=CCC=C3Br)CC2)c(C)cc1Cl
InChIInChI=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
InChIKeySGIBVRSHFABFLR-UHFFFAOYSA-N
XLogP5.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.82
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).