[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C22H28N2O3S — CID 58210656

IUPAC[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3[C@H](C)CCC[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-15-11-12-21(16(2)13-15)28(26,27)14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h6,9-13,17-18H,5,7-8,14H2,1-4H3/t17-,18+
InChIKeyCGWYDKZULMHGGZ-HDICACEKSA-N
MW400.54 g/mol
LogP4.08
Rot. Bonds4

About [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 58210656) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID58210656
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3[C@H](C)CCC[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-15-11-12-21(16(2)13-15)28(26,27)14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h6,9-13,17-18H,5,7-8,14H2,1-4H3/t17-,18+
InChIKeyCGWYDKZULMHGGZ-HDICACEKSA-N
XLogP4.08
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 58210656) is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3[C@H](C)CCC[C@@H]3C)n2)c(C)c1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is CGWYDKZULMHGGZ-HDICACEKSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15-11-12-21(16(2)13-15)28(26,27)14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h6,9-13,17-18H,5,7-8,14H2,1-4H3/t17-,18+.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 400.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 58210656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).