2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid

C15H12ClF2IN2O4S — CID 12990663

IUPAC2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid
SMILESCN(C)S(=O)(=O)c1cc(C(=O)O)c(Nc2ccc(I)cc2Cl)c(F)c1F
InChIInChI=1S/C15H12ClF2IN2O4S/c1-21(2)26(24,25)11-6-8(15(22)23)14(13(18)12(11)17)20-10-4-3-7(19)5-9(10)16/h3-6,20H,1-2H3,(H,22,23)
InChIKeyMKBLLMKZYFKAGL-UHFFFAOYSA-N
MW516.69 g/mol
LogP3.91
Rot. Bonds5

About 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid

2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid (PubChem CID 12990663) has the molecular formula C15H12ClF2IN2O4S and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid
PubChem CID12990663
Molecular FormulaC15H12ClF2IN2O4S
Molecular Weight516.69 g/mol
Exact Mass515.92
IUPAC Name2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid
SMILESCN(C)S(=O)(=O)c1cc(C(=O)O)c(Nc2ccc(I)cc2Cl)c(F)c1F
InChIInChI=1S/C15H12ClF2IN2O4S/c1-21(2)26(24,25)11-6-8(15(22)23)14(13(18)12(11)17)20-10-4-3-7(19)5-9(10)16/h3-6,20H,1-2H3,(H,22,23)
InChIKeyMKBLLMKZYFKAGL-UHFFFAOYSA-N
XLogP3.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide
CID 22707308
5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 12050379
1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 22707329
(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
CID 23398487
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide
CID 22707228
3-amino-2-(2-chloro-4-iodoanilino)benzoic acid
CID 107607626
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide
CID 87966723
2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
CID 18614601
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286519
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid (CID 12990663) is 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid is CN(C)S(=O)(=O)c1cc(C(=O)O)c(Nc2ccc(I)cc2Cl)c(F)c1F.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid?
The InChIKey is MKBLLMKZYFKAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2IN2O4S/c1-21(2)26(24,25)11-6-8(15(22)23)14(13(18)12(11)17)20-10-4-3-7(19)5-9(10)16/h3-6,20H,1-2H3,(H,22,23).
What are the key properties of 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid?
2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid has a molecular weight of 516.69 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid is sourced from PubChem (CID 12990663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).