2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine

C17H20N2O3S2 — CID 4791774

IUPAC2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCCOc2ccccc2)nc1)N1CCCC1
InChIInChI=1S/C17H20N2O3S2/c20-24(21,19-10-4-5-11-19)16-8-9-17(18-14-16)23-13-12-22-15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2
InChIKeySHMCREWOHSKVMY-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.04
Rot. Bonds7

About 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine

2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 4791774) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID4791774
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCCOc2ccccc2)nc1)N1CCCC1
InChIInChI=1S/C17H20N2O3S2/c20-24(21,19-10-4-5-11-19)16-8-9-17(18-14-16)23-13-12-22-15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2
InChIKeySHMCREWOHSKVMY-UHFFFAOYSA-N
XLogP3.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine (CID 4791774) is 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine is O=S(=O)(c1ccc(SCCOc2ccccc2)nc1)N1CCCC1.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is SHMCREWOHSKVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c20-24(21,19-10-4-5-11-19)16-8-9-17(18-14-16)23-13-12-22-15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2.
What are the key properties of 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine?
2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 364.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 4791774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).