methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate

C21H23Cl2N3O5S — CID 57430076

IUPACmethyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H23Cl2N3O5S/c1-31-19(27)13-32(29,30)26-10-7-21(8-11-26,18-4-2-3-9-24-18)14-25-20(28)16-6-5-15(22)12-17(16)23/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H,25,28)
InChIKeyIVFBMZZYBQZORD-UHFFFAOYSA-N
MW500.40 g/mol
LogP2.65
Rot. Bonds7

About methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate

methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate (PubChem CID 57430076) has the molecular formula C21H23Cl2N3O5S and a molecular weight of 500.40 g/mol. Its IUPAC name is methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate
PubChem CID57430076
Molecular FormulaC21H23Cl2N3O5S
Molecular Weight500.40 g/mol
Exact Mass499.07
IUPAC Namemethyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H23Cl2N3O5S/c1-31-19(27)13-32(29,30)26-10-7-21(8-11-26,18-4-2-3-9-24-18)14-25-20(28)16-6-5-15(22)12-17(16)23/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H,25,28)
InChIKeyIVFBMZZYBQZORD-UHFFFAOYSA-N
XLogP2.65
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate with MolForge

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Related Compounds

2,4-dichloro-N-[[1-(3-fluoroazetidin-1-yl)sulfonyl-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide
CID 59003515
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-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
CID 11503999
2-chloro-4-methyl-N-[[4-(3-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide;ethane
CID 143116417
N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 44565261
2,4-dichloro-N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]benzamide
CID 16678874
3-methyl-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
CID 44565260
2,4-dichloro-N-[1-[1-(ethylsulfamoyl)-4-pyridin-2-ylpiperidin-4-yl]ethyl]benzamide
CID 11634466
tert-butyl N-[4-[2-[(2,4-dichlorobenzoyl)amino]propan-2-yl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylcarbamate
CID 68688536
2,4-dichloro-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439032
5-chloro-2-methoxy-N-[(4-phenyl-1-sulfamoylpiperidin-4-yl)methyl]benzamide
CID 22241034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate (CID 57430076) is methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate is COC(=O)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1.
What is the InChIKey of methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate?
The InChIKey is IVFBMZZYBQZORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O5S/c1-31-19(27)13-32(29,30)26-10-7-21(8-11-26,18-4-2-3-9-24-18)14-25-20(28)16-6-5-15(22)12-17(16)23/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H,25,28).
What are the key properties of methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate?
methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate has a molecular weight of 500.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate is sourced from PubChem (CID 57430076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).