2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C21H12Cl2N2O6S — CID 4075586

IUPAC2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c1)C2=O
InChIInChI=1S/C21H12Cl2N2O6S/c22-12-2-4-13(5-3-12)24-32(30,31)18-10-14(6-8-17(18)23)25-19(26)15-7-1-11(21(28)29)9-16(15)20(25)27/h1-10,24H,(H,28,29)
InChIKeyADEFVMFWPLGBQT-UHFFFAOYSA-N
MW491.31 g/mol
LogP4.29
Rot. Bonds5

About 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 4075586) has the molecular formula C21H12Cl2N2O6S and a molecular weight of 491.31 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID4075586
Molecular FormulaC21H12Cl2N2O6S
Molecular Weight491.31 g/mol
Exact Mass489.98
IUPAC Name2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c1)C2=O
InChIInChI=1S/C21H12Cl2N2O6S/c22-12-2-4-13(5-3-12)24-32(30,31)18-10-14(6-8-17(18)23)25-19(26)15-7-1-11(21(28)29)9-16(15)20(25)27/h1-10,24H,(H,28,29)
InChIKeyADEFVMFWPLGBQT-UHFFFAOYSA-N
XLogP4.29
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 25233513
5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 2330006
4-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 25335042
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 3806247
5-(anilinocarbamoyl)-2-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 78838843
2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 167377039
2-(5-chloro-2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 777395
2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101082392
1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid
CID 4155105
5-(4-benzhydrylpiperazine-1-carbonyl)-2-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 4192101

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 4075586) is 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c1)C2=O.
What is the InChIKey of 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ADEFVMFWPLGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O6S/c22-12-2-4-13(5-3-12)24-32(30,31)18-10-14(6-8-17(18)23)25-19(26)15-7-1-11(21(28)29)9-16(15)20(25)27/h1-10,24H,(H,28,29).
What are the key properties of 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 491.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 4075586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).