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

C21H24Cl2N2O3S — CID 58211104

IUPAC[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3C(C)CCCC3C)n2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-13-10-18(23)20(11-17(13)22)29(27,28)12-16-8-5-9-19(24-16)21(26)25-14(2)6-4-7-15(25)3/h5,8-11,14-15H,4,6-7,12H2,1-3H3
InChIKeyKLRZACFVMRAOEN-UHFFFAOYSA-N
MW455.41 g/mol
LogP5.07
Rot. Bonds4

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

[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 58211104) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID58211104
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3C(C)CCCC3C)n2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-13-10-18(23)20(11-17(13)22)29(27,28)12-16-8-5-9-19(24-16)21(26)25-14(2)6-4-7-15(25)3/h5,8-11,14-15H,4,6-7,12H2,1-3H3
InChIKeyKLRZACFVMRAOEN-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
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]-(2,6-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone (CID 58211104) is [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone is Cc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3C(C)CCCC3C)n2)cc1Cl.
What is the InChIKey of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The InChIKey is KLRZACFVMRAOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-13-10-18(23)20(11-17(13)22)29(27,28)12-16-8-5-9-19(24-16)21(26)25-14(2)6-4-7-15(25)3/h5,8-11,14-15H,4,6-7,12H2,1-3H3.
What are the key properties of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone has a molecular weight of 455.41 g/mol, XLogP of 5.07, 4 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]-(2,6-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).