2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine

C21H25ClN2O2S — CID 142252080

IUPAC2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine
SMILESC=C(C)c1cc(Cl)ccc1C(c1ccccn1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H25ClN2O2S/c1-15(2)19-14-17(22)7-8-18(19)21(20-6-4-5-11-23-20)16-9-12-24(13-10-16)27(3,25)26/h4-8,11,14,16,21H,1,9-10,12-13H2,2-3H3
InChIKeyHSZVGZYTEBLEFW-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.57
Rot. Bonds5

About 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine

2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine (PubChem CID 142252080) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine.

Molecular Properties

Compound Name2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine
PubChem CID142252080
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine
SMILESC=C(C)c1cc(Cl)ccc1C(c1ccccn1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H25ClN2O2S/c1-15(2)19-14-17(22)7-8-18(19)21(20-6-4-5-11-23-20)16-9-12-24(13-10-16)27(3,25)26/h4-8,11,14,16,21H,1,9-10,12-13H2,2-3H3
InChIKeyHSZVGZYTEBLEFW-UHFFFAOYSA-N
XLogP4.57
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine?
The IUPAC name of 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine (CID 142252080) is 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine.
What is the SMILES notation for 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine?
The canonical SMILES for 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine is C=C(C)c1cc(Cl)ccc1C(c1ccccn1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine?
The InChIKey is HSZVGZYTEBLEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-15(2)19-14-17(22)7-8-18(19)21(20-6-4-5-11-23-20)16-9-12-24(13-10-16)27(3,25)26/h4-8,11,14,16,21H,1,9-10,12-13H2,2-3H3.
What are the key properties of 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine?
2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine has a molecular weight of 404.96 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine is sourced from PubChem (CID 142252080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).