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

C22H27Cl2N3O3S — CID 11620014

IUPAC2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cc(C)ccn2)CC1
InChIInChI=1S/C22H27Cl2N3O3S/c1-3-12-31(29,30)27-10-7-22(8-11-27,20-13-16(2)6-9-25-20)15-26-21(28)18-5-4-17(23)14-19(18)24/h4-6,9,13-14H,3,7-8,10-12,15H2,1-2H3,(H,26,28)
InChIKeyJQKOIGQQJGOHSS-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.20
Rot. Bonds7

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

2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 11620014) has the molecular formula C22H27Cl2N3O3S and a molecular weight of 484.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID11620014
Molecular FormulaC22H27Cl2N3O3S
Molecular Weight484.45 g/mol
Exact Mass483.12
IUPAC Name2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cc(C)ccn2)CC1
InChIInChI=1S/C22H27Cl2N3O3S/c1-3-12-31(29,30)27-10-7-22(8-11-27,20-13-16(2)6-9-25-20)15-26-21(28)18-5-4-17(23)14-19(18)24/h4-6,9,13-14H,3,7-8,10-12,15H2,1-2H3,(H,26,28)
InChIKeyJQKOIGQQJGOHSS-UHFFFAOYSA-N
XLogP4.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.20
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-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 11620014) is 2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cc(C)ccn2)CC1.
What is the InChIKey of 2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is JQKOIGQQJGOHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3S/c1-3-12-31(29,30)27-10-7-22(8-11-27,20-13-16(2)6-9-25-20)15-26-21(28)18-5-4-17(23)14-19(18)24/h4-6,9,13-14H,3,7-8,10-12,15H2,1-2H3,(H,26,28).
What are the key properties of 2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 484.45 g/mol, XLogP of 4.20, 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-(4-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11620014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).