azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone

C22H28N2O3S — CID 58210677

IUPACazocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCCC2)n1
InChIInChI=1S/C22H28N2O3S/c1-17-10-8-11-18(2)21(17)28(26,27)16-19-12-9-13-20(23-19)22(25)24-14-6-4-3-5-7-15-24/h8-13H,3-7,14-16H2,1-2H3
InChIKeyFWGBNPSFGBKDDB-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.08
Rot. Bonds4

About azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone

azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58210677) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58210677
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nameazocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCCC2)n1
InChIInChI=1S/C22H28N2O3S/c1-17-10-8-11-18(2)21(17)28(26,27)16-19-12-9-13-20(23-19)22(25)24-14-6-4-3-5-7-15-24/h8-13H,3-7,14-16H2,1-2H3
InChIKeyFWGBNPSFGBKDDB-UHFFFAOYSA-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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Related Compounds

azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211013
[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58211189
[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143311261
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211188
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211502
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58211024
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917
azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
CID 58210793
[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211070
azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 58210853
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone (CID 58210677) is azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone is Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCCC2)n1.
What is the InChIKey of azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is FWGBNPSFGBKDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17-10-8-11-18(2)21(17)28(26,27)16-19-12-9-13-20(23-19)22(25)24-14-6-4-3-5-7-15-24/h8-13H,3-7,14-16H2,1-2H3.
What are the key properties of azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]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 azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).