2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

C21H26ClN3O3S — CID 11517722

IUPAC2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-2-15-29(27,28)25-13-10-21(11-14-25,19-9-5-6-12-23-19)16-24-20(26)17-7-3-4-8-18(17)22/h3-9,12H,2,10-11,13-16H2,1H3,(H,24,26)
InChIKeyYZQFLTPOQHMMFC-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.24
Rot. Bonds7

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

2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 11517722) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
PubChem CID11517722
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-2-15-29(27,28)25-13-10-21(11-14-25,19-9-5-6-12-23-19)16-24-20(26)17-7-3-4-8-18(17)22/h3-9,12H,2,10-11,13-16H2,1H3,(H,24,26)
InChIKeyYZQFLTPOQHMMFC-UHFFFAOYSA-N
XLogP3.24
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (CID 11517722) is 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2ccccn2)CC1.
What is the InChIKey of 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is YZQFLTPOQHMMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-2-15-29(27,28)25-13-10-21(11-14-25,19-9-5-6-12-23-19)16-24-20(26)17-7-3-4-8-18(17)22/h3-9,12H,2,10-11,13-16H2,1H3,(H,24,26).
What are the key properties of 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 435.98 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11517722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).