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

C22H26Cl2N2O3S — CID 58210951

IUPAC[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(C)cc3Cl)n2)C1
InChIInChI=1S/C22H26Cl2N2O3S/c1-4-16-9-8-15(3)26(12-16)22(27)20-7-5-6-17(25-20)13-30(28,29)21-11-18(23)14(2)10-19(21)24/h5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3
InChIKeyNBPBKGANGBLYTM-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.32
Rot. Bonds5

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

[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (PubChem CID 58210951) has the molecular formula C22H26Cl2N2O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
PubChem CID58210951
Molecular FormulaC22H26Cl2N2O3S
Molecular Weight469.43 g/mol
Exact Mass468.10
IUPAC Name[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(C)cc3Cl)n2)C1
InChIInChI=1S/C22H26Cl2N2O3S/c1-4-16-9-8-15(3)26(12-16)22(27)20-7-5-6-17(25-20)13-30(28,29)21-11-18(23)14(2)10-19(21)24/h5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3
InChIKeyNBPBKGANGBLYTM-UHFFFAOYSA-N
XLogP5.32
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (CID 58210951) is [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone is CCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(C)cc3Cl)n2)C1.
What is the InChIKey of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The InChIKey is NBPBKGANGBLYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3S/c1-4-16-9-8-15(3)26(12-16)22(27)20-7-5-6-17(25-20)13-30(28,29)21-11-18(23)14(2)10-19(21)24/h5-7,10-11,15-16H,4,8-9,12-13H2,1-3H3.
What are the key properties of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone has a molecular weight of 469.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).