2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

C21H24Cl2FN3O3S — CID 11641652

IUPAC2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ncccc2F)CC1
InChIInChI=1S/C21H24Cl2FN3O3S/c1-2-12-31(29,30)27-10-7-21(8-11-27,19-18(24)4-3-9-25-19)14-26-20(28)16-6-5-15(22)13-17(16)23/h3-6,9,13H,2,7-8,10-12,14H2,1H3,(H,26,28)
InChIKeyPGCXDURHYABITF-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.03
Rot. Bonds7

About 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 11641652) has the molecular formula C21H24Cl2FN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID11641652
Molecular FormulaC21H24Cl2FN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.09
IUPAC Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ncccc2F)CC1
InChIInChI=1S/C21H24Cl2FN3O3S/c1-2-12-31(29,30)27-10-7-21(8-11-27,19-18(24)4-3-9-25-19)14-26-20(28)16-6-5-15(22)13-17(16)23/h3-6,9,13H,2,7-8,10-12,14H2,1H3,(H,26,28)
InChIKeyPGCXDURHYABITF-UHFFFAOYSA-N
XLogP4.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.03
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-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 11641652) is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ncccc2F)CC1.
What is the InChIKey of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is PGCXDURHYABITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O3S/c1-2-12-31(29,30)27-10-7-21(8-11-27,19-18(24)4-3-9-25-19)14-26-20(28)16-6-5-15(22)13-17(16)23/h3-6,9,13H,2,7-8,10-12,14H2,1H3,(H,26,28).
What are the key properties of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 488.41 g/mol, XLogP of 4.03, 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-[[4-(3-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11641652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).