azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone

C21H24Cl2N2O3S — CID 58211502

IUPACazocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCCCCC3)n2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-15-12-18(23)20(13-17(15)22)29(27,28)14-16-8-7-9-19(24-16)21(26)25-10-5-3-2-4-6-11-25/h7-9,12-13H,2-6,10-11,14H2,1H3
InChIKeyJTGCFLDQGWAWFU-UHFFFAOYSA-N
MW455.41 g/mol
LogP5.08
Rot. Bonds4

About azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone

azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58211502) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58211502
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Nameazocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCCCCC3)n2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-15-12-18(23)20(13-17(15)22)29(27,28)14-16-8-7-9-19(24-16)21(26)25-10-5-3-2-4-6-11-25/h7-9,12-13H,2-6,10-11,14H2,1H3
InChIKeyJTGCFLDQGWAWFU-UHFFFAOYSA-N
XLogP5.08
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211317
[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
[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211070
azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone
CID 58211391
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58211024
azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
CID 58210793
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
6-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)pyridine-2-carboxamide
CID 109099901
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone (CID 58211502) is azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone is Cc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCCCCC3)n2)cc1Cl.
What is the InChIKey of azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is JTGCFLDQGWAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-15-12-18(23)20(13-17(15)22)29(27,28)14-16-8-7-9-19(24-16)21(26)25-10-5-3-2-4-6-11-25/h7-9,12-13H,2-6,10-11,14H2,1H3.
What are the key properties of azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 455.41 g/mol, XLogP of 5.08, 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-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).