4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine

C13H16BrClFNO2S — CID 106839623

IUPAC4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine
SMILESCC(Br)C1CCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C13H16BrClFNO2S/c1-9(14)10-4-6-17(7-5-10)20(18,19)13-8-11(16)2-3-12(13)15/h2-3,8-10H,4-7H2,1H3
InChIKeyYAYJRKOPBWVTSX-UHFFFAOYSA-N
MW384.70 g/mol
LogP3.66
Rot. Bonds3

About 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine

4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine (PubChem CID 106839623) has the molecular formula C13H16BrClFNO2S and a molecular weight of 384.70 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine
PubChem CID106839623
Molecular FormulaC13H16BrClFNO2S
Molecular Weight384.70 g/mol
Exact Mass382.98
IUPAC Name4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine
SMILESCC(Br)C1CCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C13H16BrClFNO2S/c1-9(14)10-4-6-17(7-5-10)20(18,19)13-8-11(16)2-3-12(13)15/h2-3,8-10H,4-7H2,1H3
InChIKeyYAYJRKOPBWVTSX-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.70
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)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-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine?
The IUPAC name of 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine (CID 106839623) is 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine?
The canonical SMILES for 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine is CC(Br)C1CCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1.
What is the InChIKey of 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine?
The InChIKey is YAYJRKOPBWVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO2S/c1-9(14)10-4-6-17(7-5-10)20(18,19)13-8-11(16)2-3-12(13)15/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine?
4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine has a molecular weight of 384.70 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 106839623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).