[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone

C21H24Cl2N2O3S — CID 58210554

IUPAC[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)C1
InChIInChI=1S/C21H24Cl2N2O3S/c1-3-15-11-10-14(2)25(12-15)21(26)19-9-4-6-16(24-19)13-29(27,28)20-17(22)7-5-8-18(20)23/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyOKNKVIHFRAJZJO-UHFFFAOYSA-N
MW455.41 g/mol
LogP5.01
Rot. Bonds5

About [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone

[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (PubChem CID 58210554) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
PubChem CID58210554
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)C1
InChIInChI=1S/C21H24Cl2N2O3S/c1-3-15-11-10-14(2)25(12-15)21(26)19-9-4-6-16(24-19)13-29(27,28)20-17(22)7-5-8-18(20)23/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyOKNKVIHFRAJZJO-UHFFFAOYSA-N
XLogP5.01
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (CID 58210554) is [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone is CCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)C1.
What is the InChIKey of [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The InChIKey is OKNKVIHFRAJZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-3-15-11-10-14(2)25(12-15)21(26)19-9-4-6-16(24-19)13-29(27,28)20-17(22)7-5-8-18(20)23/h4-9,14-15H,3,10-13H2,1-2H3.
What are the key properties of [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone has a molecular weight of 455.41 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).