[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate

C22H18Cl3N3O7S — CID 2392460

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate
SMILESCOc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2)cc1Cl
InChIInChI=1S/C22H18Cl3N3O7S/c1-33-18-9-19(34-2)17(8-15(18)24)28-36(31,32)14-5-3-4-12(6-14)22(30)35-11-20(29)27-21-16(25)7-13(23)10-26-21/h3-10,28H,11H2,1-2H3,(H,26,27,29)
InChIKeyDWBMWFHIOBVJLN-UHFFFAOYSA-N
MW574.83 g/mol
LogP4.66
Rot. Bonds9

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate (PubChem CID 2392460) has the molecular formula C22H18Cl3N3O7S and a molecular weight of 574.83 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate
PubChem CID2392460
Molecular FormulaC22H18Cl3N3O7S
Molecular Weight574.83 g/mol
Exact Mass572.99
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate
SMILESCOc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2)cc1Cl
InChIInChI=1S/C22H18Cl3N3O7S/c1-33-18-9-19(34-2)17(8-15(18)24)28-36(31,32)14-5-3-4-12(6-14)22(30)35-11-20(29)27-21-16(25)7-13(23)10-26-21/h3-10,28H,11H2,1-2H3,(H,26,27,29)
InChIKeyDWBMWFHIOBVJLN-UHFFFAOYSA-N
XLogP4.66
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.83
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2373981
3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 2626390
3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 4795153
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2381180
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4531982
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 3527089
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
methyl 3-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]benzoate
CID 31700482
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 41173659
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2385480
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2373927

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate (CID 2392460) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate is COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate?
The InChIKey is DWBMWFHIOBVJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3O7S/c1-33-18-9-19(34-2)17(8-15(18)24)28-36(31,32)14-5-3-4-12(6-14)22(30)35-11-20(29)27-21-16(25)7-13(23)10-26-21/h3-10,28H,11H2,1-2H3,(H,26,27,29).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate has a molecular weight of 574.83 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2392460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).