2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide

C22H27Cl2N3O3S — CID 11503999

IUPAC2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H27Cl2N3O3S/c1-3-14-31(29,30)27-12-9-22(10-13-27,20-6-4-5-11-25-20)16(2)26-21(28)18-8-7-17(23)15-19(18)24/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyQGHIGFQXHIFPDD-INIZCTEOSA-N
MW484.45 g/mol
LogP4.28
Rot. Bonds7

About 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide

2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide (PubChem CID 11503999) has the molecular formula C22H27Cl2N3O3S and a molecular weight of 484.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
PubChem CID11503999
Molecular FormulaC22H27Cl2N3O3S
Molecular Weight484.45 g/mol
Exact Mass483.12
IUPAC Name2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H27Cl2N3O3S/c1-3-14-31(29,30)27-12-9-22(10-13-27,20-6-4-5-11-25-20)16(2)26-21(28)18-8-7-17(23)15-19(18)24/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyQGHIGFQXHIFPDD-INIZCTEOSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[1-[1-(ethylsulfamoyl)-4-pyridin-2-ylpiperidin-4-yl]ethyl]benzamide
CID 11634466
2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide
CID 11554632
2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-methylpiperidin-4-yl)ethyl]benzamide
CID 143116406
2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 56664376
methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate
CID 57430076
2,4-dichloro-N-[2-[1-(ethylsulfamoyl)-4-pyridin-2-ylpiperidin-4-yl]ethyl]benzamide
CID 68898898
2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride
CID 44564758
2,4-dichloro-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439032
(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 57430060
2-chloro-4-methyl-N-[[4-(3-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide;ethane
CID 143116417
2,4-dichloro-N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]benzamide
CID 16678874
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide (CID 11503999) is 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide is CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is QGHIGFQXHIFPDD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3S/c1-3-14-31(29,30)27-12-9-22(10-13-27,20-6-4-5-11-25-20)16(2)26-21(28)18-8-7-17(23)15-19(18)24/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3,(H,26,28)/t16-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 484.45 g/mol, XLogP of 4.28, 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-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 11503999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).