2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

C18H22N2O2S2 — CID 7759411

IUPAC2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESCc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-15-5-7-16(8-6-15)14-23-18-10-9-17(13-19-18)24(21,22)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyYRSNMFYQOIEQRA-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.86
Rot. Bonds5

About 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine

2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (PubChem CID 7759411) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
PubChem CID7759411
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
SMILESCc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-15-5-7-16(8-6-15)14-23-18-10-9-17(13-19-18)24(21,22)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyYRSNMFYQOIEQRA-UHFFFAOYSA-N
XLogP3.86
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine (CID 7759411) is 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
The InChIKey is YRSNMFYQOIEQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-15-5-7-16(8-6-15)14-23-18-10-9-17(13-19-18)24(21,22)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine?
2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine has a molecular weight of 362.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7759411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).