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

C22H33Cl2N3O3S — CID 16678871

IUPAC2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C2CCCCN2C)CC1
InChIInChI=1S/C22H33Cl2N3O3S/c1-3-14-31(29,30)27-12-9-22(10-13-27,20-6-4-5-11-26(20)2)16-25-21(28)18-8-7-17(23)15-19(18)24/h7-8,15,20H,3-6,9-14,16H2,1-2H3,(H,25,28)
InChIKeyYOXAXZMACJPJQC-UHFFFAOYSA-N
MW490.50 g/mol
LogP4.03
Rot. Bonds7

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

2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 16678871) has the molecular formula C22H33Cl2N3O3S and a molecular weight of 490.50 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID16678871
Molecular FormulaC22H33Cl2N3O3S
Molecular Weight490.50 g/mol
Exact Mass489.16
IUPAC Name2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C2CCCCN2C)CC1
InChIInChI=1S/C22H33Cl2N3O3S/c1-3-14-31(29,30)27-12-9-22(10-13-27,20-6-4-5-11-26(20)2)16-25-21(28)18-8-7-17(23)15-19(18)24/h7-8,15,20H,3-6,9-14,16H2,1-2H3,(H,25,28)
InChIKeyYOXAXZMACJPJQC-UHFFFAOYSA-N
XLogP4.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
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-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 16678871) is 2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C2CCCCN2C)CC1.
What is the InChIKey of 2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is YOXAXZMACJPJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2N3O3S/c1-3-14-31(29,30)27-12-9-22(10-13-27,20-6-4-5-11-26(20)2)16-25-21(28)18-8-7-17(23)15-19(18)24/h7-8,15,20H,3-6,9-14,16H2,1-2H3,(H,25,28).
What are the key properties of 2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 490.50 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-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 16678871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).