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

C21H25Cl2N3O3S — CID 11677151

IUPAC2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H25Cl2N3O3S/c1-2-13-30(28,29)26-11-8-21(9-12-26,19-5-3-4-10-24-19)15-25-20(27)17-7-6-16(22)14-18(17)23/h3-7,10,14H,2,8-9,11-13,15H2,1H3,(H,25,27)
InChIKeyYJQPWHPXXHHNQS-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.89
Rot. Bonds7

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

2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 11677151) has the molecular formula C21H25Cl2N3O3S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
PubChem CID11677151
Molecular FormulaC21H25Cl2N3O3S
Molecular Weight470.42 g/mol
Exact Mass469.10
IUPAC Name2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H25Cl2N3O3S/c1-2-13-30(28,29)26-11-8-21(9-12-26,19-5-3-4-10-24-19)15-25-20(27)17-7-6-16(22)14-18(17)23/h3-7,10,14H,2,8-9,11-13,15H2,1H3,(H,25,27)
InChIKeyYJQPWHPXXHHNQS-UHFFFAOYSA-N
XLogP3.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.89
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-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (CID 11677151) is 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1.
What is the InChIKey of 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is YJQPWHPXXHHNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3S/c1-2-13-30(28,29)26-11-8-21(9-12-26,19-5-3-4-10-24-19)15-25-20(27)17-7-6-16(22)14-18(17)23/h3-7,10,14H,2,8-9,11-13,15H2,1H3,(H,25,27).
What are the key properties of 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 470.42 g/mol, XLogP of 3.89, 7 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-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11677151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).