2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine

C17H20N2O2S2 — CID 7561675

IUPAC2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCC1
InChIInChI=1S/C17H20N2O2S2/c20-23(21,19-11-5-2-6-12-19)16-9-10-17(18-13-16)22-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyQPWIEAVTMBEUIF-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.55
Rot. Bonds5

About 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine

2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine (PubChem CID 7561675) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine
PubChem CID7561675
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCC1
InChIInChI=1S/C17H20N2O2S2/c20-23(21,19-11-5-2-6-12-19)16-9-10-17(18-13-16)22-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyQPWIEAVTMBEUIF-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine?
The IUPAC name of 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine (CID 7561675) is 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine is O=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCC1.
What is the InChIKey of 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine?
The InChIKey is QPWIEAVTMBEUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c20-23(21,19-11-5-2-6-12-19)16-9-10-17(18-13-16)22-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2.
What are the key properties of 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine?
2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine has a molecular weight of 348.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-piperidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7561675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).