2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine

C21H27N3O2S — CID 9326453

IUPAC2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(N2CCC(Cc3ccccc3)CC2)nc1)N1CCCC1
InChIInChI=1S/C21H27N3O2S/c25-27(26,24-12-4-5-13-24)20-8-9-21(22-17-20)23-14-10-19(11-15-23)16-18-6-2-1-3-7-18/h1-3,6-9,17,19H,4-5,10-16H2
InChIKeyMGJWTOCXPUMFMZ-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.33
Rot. Bonds5

About 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine

2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 9326453) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID9326453
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(N2CCC(Cc3ccccc3)CC2)nc1)N1CCCC1
InChIInChI=1S/C21H27N3O2S/c25-27(26,24-12-4-5-13-24)20-8-9-21(22-17-20)23-14-10-19(11-15-23)16-18-6-2-1-3-7-18/h1-3,6-9,17,19H,4-5,10-16H2
InChIKeyMGJWTOCXPUMFMZ-UHFFFAOYSA-N
XLogP3.33
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine (CID 9326453) is 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine is O=S(=O)(c1ccc(N2CCC(Cc3ccccc3)CC2)nc1)N1CCCC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is MGJWTOCXPUMFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-27(26,24-12-4-5-13-24)20-8-9-21(22-17-20)23-14-10-19(11-15-23)16-18-6-2-1-3-7-18/h1-3,6-9,17,19H,4-5,10-16H2.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine?
2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 385.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 9326453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).