4-[2-(3-bromophenyl)sulfonylethyl]piperidine

C13H18BrNO2S — CID 57195394

IUPAC4-[2-(3-bromophenyl)sulfonylethyl]piperidine
SMILESO=S(=O)(CCC1CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2S/c14-12-2-1-3-13(10-12)18(16,17)9-6-11-4-7-15-8-5-11/h1-3,10-11,15H,4-9H2
InChIKeyXEUIPIMVPZNDSJ-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.61
Rot. Bonds4

About 4-[2-(3-bromophenyl)sulfonylethyl]piperidine

4-[2-(3-bromophenyl)sulfonylethyl]piperidine (PubChem CID 57195394) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)sulfonylethyl]piperidine.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)sulfonylethyl]piperidine
PubChem CID57195394
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-[2-(3-bromophenyl)sulfonylethyl]piperidine
SMILESO=S(=O)(CCC1CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2S/c14-12-2-1-3-13(10-12)18(16,17)9-6-11-4-7-15-8-5-11/h1-3,10-11,15H,4-9H2
InChIKeyXEUIPIMVPZNDSJ-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)sulfonylethyl]piperidine?
The IUPAC name of 4-[2-(3-bromophenyl)sulfonylethyl]piperidine (CID 57195394) is 4-[2-(3-bromophenyl)sulfonylethyl]piperidine.
What is the SMILES notation for 4-[2-(3-bromophenyl)sulfonylethyl]piperidine?
The canonical SMILES for 4-[2-(3-bromophenyl)sulfonylethyl]piperidine is O=S(=O)(CCC1CCNCC1)c1cccc(Br)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)sulfonylethyl]piperidine?
The InChIKey is XEUIPIMVPZNDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-12-2-1-3-13(10-12)18(16,17)9-6-11-4-7-15-8-5-11/h1-3,10-11,15H,4-9H2.
What are the key properties of 4-[2-(3-bromophenyl)sulfonylethyl]piperidine?
4-[2-(3-bromophenyl)sulfonylethyl]piperidine has a molecular weight of 332.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)sulfonylethyl]piperidine is sourced from PubChem (CID 57195394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).