2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide

C21H25Cl2N3O3S — CID 44564673

IUPAC2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccnc2)CC1
InChIInChI=1S/C21H25Cl2N3O3S/c1-2-12-30(28,29)26-10-7-21(8-11-26,16-4-3-9-24-14-16)15-25-20(27)18-6-5-17(22)13-19(18)23/h3-6,9,13-14H,2,7-8,10-12,15H2,1H3,(H,25,27)
InChIKeyIJBVEICHCLMROE-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.89
Rot. Bonds7

About 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide

2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 44564673) 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-3-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide
PubChem CID44564673
Molecular FormulaC21H25Cl2N3O3S
Molecular Weight470.42 g/mol
Exact Mass469.10
IUPAC Name2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccnc2)CC1
InChIInChI=1S/C21H25Cl2N3O3S/c1-2-12-30(28,29)26-10-7-21(8-11-26,16-4-3-9-24-14-16)15-25-20(27)18-6-5-17(22)13-19(18)23/h3-6,9,13-14H,2,7-8,10-12,15H2,1H3,(H,25,27)
InChIKeyIJBVEICHCLMROE-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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Related Compounds

3,6-dichloro-2-fluoro-N-((1-(propylsulfonyl)-4-(pyridine-2-yL)piperidin-4-yl)methyl)benzamide
CID 11155673
2,4-dichloro-N-((4-(6-methylpyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11496738
2-chloro-N-((4-(6-methylpyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11503316
2,6-dichloro-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11503732
(S)-2,4-dichloro-N-(1-(1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)ethyl)benzamide
CID 11503999
2-chloro-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11517722
2,4-dichloro-N-((1-(ethylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11539784
2,4-dichloro-N-((1-(methylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11583046
2,4-dichloro-N-((1-(cyclopropylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11583581
2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
CID 11583627
2-amino-6-chloro-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11619325
2,4-dichloro-N-((4-(4-methylpyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11620014

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide (CID 44564673) is 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccnc2)CC1.
What is the InChIKey of 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is IJBVEICHCLMROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3S/c1-2-12-30(28,29)26-10-7-21(8-11-26,16-4-3-9-24-14-16)15-25-20(27)18-6-5-17(22)13-19(18)23/h3-6,9,13-14H,2,7-8,10-12,15H2,1H3,(H,25,27).
What are the key properties of 2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-ylpiperidin-4-yl)methyl]benzamide?
2,4-dichloro-N-[(1-propylsulfonyl-4-pyridin-3-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-3-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 44564673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).