2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

C22H28ClN3O3S — CID 11503316

IUPAC2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(C)n2)CC1
InChIInChI=1S/C22H28ClN3O3S/c1-3-15-30(28,29)26-13-11-22(12-14-26,20-10-6-7-17(2)25-20)16-24-21(27)18-8-4-5-9-19(18)23/h4-10H,3,11-16H2,1-2H3,(H,24,27)
InChIKeyZQZFNXIRAOQXHI-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.55
Rot. Bonds7

About 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 11503316) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID11503316
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(C)n2)CC1
InChIInChI=1S/C22H28ClN3O3S/c1-3-15-30(28,29)26-13-11-22(12-14-26,20-10-6-7-17(2)25-20)16-24-21(27)18-8-4-5-9-19(18)23/h4-10H,3,11-16H2,1-2H3,(H,24,27)
InChIKeyZQZFNXIRAOQXHI-UHFFFAOYSA-N
XLogP3.55
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 11503316) is 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(C)n2)CC1.
What is the InChIKey of 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is ZQZFNXIRAOQXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-3-15-30(28,29)26-13-11-22(12-14-26,20-10-6-7-17(2)25-20)16-24-21(27)18-8-4-5-9-19(18)23/h4-10H,3,11-16H2,1-2H3,(H,24,27).
What are the key properties of 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 450.00 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11503316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).