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

C20H22Cl2N2O3S — CID 58211015

IUPAC[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-13-6-8-24(9-7-13)20(25)18-5-3-4-15(23-18)12-28(26,27)19-11-16(21)14(2)10-17(19)22/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyXETPPHVRCYHGOU-UHFFFAOYSA-N
MW441.38 g/mol
LogP4.54
Rot. Bonds4

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

[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58211015) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58211015
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-13-6-8-24(9-7-13)20(25)18-5-3-4-15(23-18)12-28(26,27)19-11-16(21)14(2)10-17(19)22/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyXETPPHVRCYHGOU-UHFFFAOYSA-N
XLogP4.54
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.54
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]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58211015) is [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is Cc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1Cl.
What is the InChIKey of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XETPPHVRCYHGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-13-6-8-24(9-7-13)20(25)18-5-3-4-15(23-18)12-28(26,27)19-11-16(21)14(2)10-17(19)22/h3-5,10-11,13H,6-9,12H2,1-2H3.
What are the key properties of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 441.38 g/mol, XLogP of 4.54, 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]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).