[2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate

C21H13Cl4NO5S — CID 25039534

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H13Cl4NO5S/c22-14-3-1-2-12(8-14)19(27)11-31-21(28)13-4-6-17(25)20(9-13)32(29,30)26-18-10-15(23)5-7-16(18)24/h1-10,26H,11H2
InChIKeyHCQXMVHJSGFWKB-UHFFFAOYSA-N
MW533.22 g/mol
LogP6.14
Rot. Bonds7

About [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate

[2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate (PubChem CID 25039534) has the molecular formula C21H13Cl4NO5S and a molecular weight of 533.22 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
PubChem CID25039534
Molecular FormulaC21H13Cl4NO5S
Molecular Weight533.22 g/mol
Exact Mass530.93
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H13Cl4NO5S/c22-14-3-1-2-12(8-14)19(27)11-31-21(28)13-4-6-17(25)20(9-13)32(29,30)26-18-10-15(23)5-7-16(18)24/h1-10,26H,11H2
InChIKeyHCQXMVHJSGFWKB-UHFFFAOYSA-N
XLogP6.14
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.22
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25035072
phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
(2-phenyl-1,3-thiazol-4-yl)methyl 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25039325
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823745
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 40956085
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823612
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 25037645
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate (CID 25039534) is [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate?
The InChIKey is HCQXMVHJSGFWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl4NO5S/c22-14-3-1-2-12(8-14)19(27)11-31-21(28)13-4-6-17(25)20(9-13)32(29,30)26-18-10-15(23)5-7-16(18)24/h1-10,26H,11H2.
What are the key properties of [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate?
[2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate has a molecular weight of 533.22 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25039534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).