2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

C20H23Cl2N3O3S — CID 11539784

IUPAC2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C20H23Cl2N3O3S/c1-2-29(27,28)25-11-8-20(9-12-25,18-5-3-4-10-23-18)14-24-19(26)16-7-6-15(21)13-17(16)22/h3-7,10,13H,2,8-9,11-12,14H2,1H3,(H,24,26)
InChIKeyJQPVQIFVPJCFHS-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.50
Rot. Bonds6

About 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 11539784) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
PubChem CID11539784
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C20H23Cl2N3O3S/c1-2-29(27,28)25-11-8-20(9-12-25,18-5-3-4-10-23-18)14-24-19(26)16-7-6-15(21)13-17(16)22/h3-7,10,13H,2,8-9,11-12,14H2,1H3,(H,24,26)
InChIKeyJQPVQIFVPJCFHS-UHFFFAOYSA-N
XLogP3.50
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (CID 11539784) is 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1.
What is the InChIKey of 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is JQPVQIFVPJCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-2-29(27,28)25-11-8-20(9-12-25,18-5-3-4-10-23-18)14-24-19(26)16-7-6-15(21)13-17(16)22/h3-7,10,13H,2,8-9,11-12,14H2,1H3,(H,24,26).
What are the key properties of 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 456.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11539784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).