2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C17H20N2O2S2 — CID 9319331

IUPAC2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCc1cccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1
InChIInChI=1S/C17H20N2O2S2/c1-14-5-4-6-15(11-14)13-22-17-8-7-16(12-18-17)23(20,21)19-9-2-3-10-19/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyQGYPSDLQAUXLIC-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.47
Rot. Bonds5

About 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 9319331) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID9319331
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCc1cccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1
InChIInChI=1S/C17H20N2O2S2/c1-14-5-4-6-15(11-14)13-22-17-8-7-16(12-18-17)23(20,21)19-9-2-3-10-19/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyQGYPSDLQAUXLIC-UHFFFAOYSA-N
XLogP3.47
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 9319331) is 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is Cc1cccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is QGYPSDLQAUXLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-14-5-4-6-15(11-14)13-22-17-8-7-16(12-18-17)23(20,21)19-9-2-3-10-19/h4-8,11-12H,2-3,9-10,13H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 348.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 9319331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).