3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide

C13H17BrN2O2S — CID 107488204

IUPAC3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1=CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2S/c14-12-2-1-3-13(10-12)19(17,18)16-9-6-11-4-7-15-8-5-11/h1-4,10,15-16H,5-9H2
InChIKeyJTRIDISEYOTNAO-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.04
Rot. Bonds5

About 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide

3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide (PubChem CID 107488204) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide
PubChem CID107488204
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1=CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2S/c14-12-2-1-3-13(10-12)19(17,18)16-9-6-11-4-7-15-8-5-11/h1-4,10,15-16H,5-9H2
InChIKeyJTRIDISEYOTNAO-UHFFFAOYSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599810
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721119
3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376
N-(2-aminoethyl)-3-bromobenzenesulfonamide;hydrochloride
CID 119960213
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721118
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
2,4,6-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide
CID 107487871
3-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 3793268
3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2551997
3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357
3-acetyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721363

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide (CID 107488204) is 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCC1=CCNCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide?
The InChIKey is JTRIDISEYOTNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c14-12-2-1-3-13(10-12)19(17,18)16-9-6-11-4-7-15-8-5-11/h1-4,10,15-16H,5-9H2.
What are the key properties of 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide?
3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide has a molecular weight of 345.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 107488204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).