2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C17H19ClN2O3S2 — CID 7779719

IUPAC2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCCOc2ccccc2Cl)nc1)N1CCCC1
InChIInChI=1S/C17H19ClN2O3S2/c18-15-5-1-2-6-16(15)23-11-12-24-17-8-7-14(13-19-17)25(21,22)20-9-3-4-10-20/h1-2,5-8,13H,3-4,9-12H2
InChIKeyTZFKITPEXWRCSS-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.69
Rot. Bonds7

About 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 7779719) has the molecular formula C17H19ClN2O3S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID7779719
Molecular FormulaC17H19ClN2O3S2
Molecular Weight398.94 g/mol
Exact Mass398.05
IUPAC Name2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCCOc2ccccc2Cl)nc1)N1CCCC1
InChIInChI=1S/C17H19ClN2O3S2/c18-15-5-1-2-6-16(15)23-11-12-24-17-8-7-14(13-19-17)25(21,22)20-9-3-4-10-20/h1-2,5-8,13H,3-4,9-12H2
InChIKeyTZFKITPEXWRCSS-UHFFFAOYSA-N
XLogP3.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-Chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7779721
1-[[6-[2-(4-Chlorophenoxy)ethylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 16304684
1-Methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
CID 2998316
2-[2-(4-Fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7779734
2-[2-(4-Methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7779737
1-[[6-[2-(4-Ethoxyphenoxy)ethylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 16272888
2-[2-(4-Bromophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 16281467
2-[2-(3-Bromophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 16308299
2-(2-Phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine
CID 4791774
1-(2-(4-Chlorophenoxy)ethoxy)-3-(pyridin-2-ylthio)propan-2-ol hydrochloride
CID 71779648
3-Chloro-2-((1-((5-ethylthiophen-2-yl)sulfonyl)piperidin-4-yl)oxy)pyridine
CID 71798897
5-chloro-2-[(3R)-3-(3-fluorophenoxy)-4-methylidenepyrrolidin-1-yl]sulfonylpyridine
CID 141764157

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 7779719) is 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is O=S(=O)(c1ccc(SCCOc2ccccc2Cl)nc1)N1CCCC1.
What is the InChIKey of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is TZFKITPEXWRCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S2/c18-15-5-1-2-6-16(15)23-11-12-24-17-8-7-14(13-19-17)25(21,22)20-9-3-4-10-20/h1-2,5-8,13H,3-4,9-12H2.
What are the key properties of 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 398.94 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7779719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).