[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone

C22H28N2O3S — CID 58211189

IUPAC[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CC(C)CC(C)C2)n1
InChIInChI=1S/C22H28N2O3S/c1-15-11-16(2)13-24(12-15)22(25)20-10-6-9-19(23-20)14-28(26,27)21-17(3)7-5-8-18(21)4/h5-10,15-16H,11-14H2,1-4H3
InChIKeyKMSLZWVGIVZZQM-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.79
Rot. Bonds4

About [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone

[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 58211189) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID58211189
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CC(C)CC(C)C2)n1
InChIInChI=1S/C22H28N2O3S/c1-15-11-16(2)13-24(12-15)22(25)20-10-6-9-19(23-20)14-28(26,27)21-17(3)7-5-8-18(21)4/h5-10,15-16H,11-14H2,1-4H3
InChIKeyKMSLZWVGIVZZQM-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone with MolForge

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Related Compounds

azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210677
azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211013
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211188
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58211024
(6-bromo-2-pyridinyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 103874986
[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143311261
[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58210803
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211273
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211130
[6-[(3-methoxyphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211537
[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211070
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211502

Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 58211189) is [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone is Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CC(C)CC(C)C2)n1.
What is the InChIKey of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is KMSLZWVGIVZZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15-11-16(2)13-24(12-15)22(25)20-10-6-9-19(23-20)14-28(26,27)21-17(3)7-5-8-18(21)4/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 400.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).