2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C18H22N2O4S2 — CID 7779737

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCOc1ccc(OCCSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-23-15-4-6-16(7-5-15)24-12-13-25-18-9-8-17(14-19-18)26(21,22)20-10-2-3-11-20/h4-9,14H,2-3,10-13H2,1H3
InChIKeyQGTVLEQZEOQFSU-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.05
Rot. Bonds8

About 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 7779737) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID7779737
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCOc1ccc(OCCSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-23-15-4-6-16(7-5-15)24-12-13-25-18-9-8-17(14-19-18)26(21,22)20-10-2-3-11-20/h4-9,14H,2-3,10-13H2,1H3
InChIKeyQGTVLEQZEOQFSU-UHFFFAOYSA-N
XLogP3.05
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 7779737) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is COc1ccc(OCCSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is QGTVLEQZEOQFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-23-15-4-6-16(7-5-15)24-12-13-25-18-9-8-17(14-19-18)26(21,22)20-10-2-3-11-20/h4-9,14H,2-3,10-13H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 394.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7779737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).