[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone

C22H27ClN2O3S — CID 58210592

IUPAC[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(C)cccc3Cl)n2)CC1
InChIInChI=1S/C22H27ClN2O3S/c1-3-6-17-11-13-25(14-12-17)22(26)20-10-5-8-18(24-20)15-29(27,28)21-16(2)7-4-9-19(21)23/h4-5,7-10,17H,3,6,11-15H2,1-2H3
InChIKeyGWZYSQYXBIJSPU-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.67
Rot. Bonds6

About [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone

[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone (PubChem CID 58210592) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
PubChem CID58210592
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(C)cccc3Cl)n2)CC1
InChIInChI=1S/C22H27ClN2O3S/c1-3-6-17-11-13-25(14-12-17)22(26)20-10-5-8-18(24-20)15-29(27,28)21-16(2)7-4-9-19(21)23/h4-5,7-10,17H,3,6,11-15H2,1-2H3
InChIKeyGWZYSQYXBIJSPU-UHFFFAOYSA-N
XLogP4.67
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone (CID 58210592) is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone is CCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(C)cccc3Cl)n2)CC1.
What is the InChIKey of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The InChIKey is GWZYSQYXBIJSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-3-6-17-11-13-25(14-12-17)22(26)20-10-5-8-18(24-20)15-29(27,28)21-16(2)7-4-9-19(21)23/h4-5,7-10,17H,3,6,11-15H2,1-2H3.
What are the key properties of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone has a molecular weight of 434.99 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).