5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid

C15H10ClIN2O5S — CID 167830599

IUPAC5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)Nc2ccc(C#N)c(I)c2)c(Cl)cc1C(=O)O
InChIInChI=1S/C15H10ClIN2O5S/c1-24-13-6-14(11(16)5-10(13)15(20)21)25(22,23)19-9-3-2-8(7-18)12(17)4-9/h2-6,19H,1H3,(H,20,21)
InChIKeyWIMAZRGCMCHXKX-UHFFFAOYSA-N
MW492.68 g/mol
LogP3.32
Rot. Bonds5

About 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid

5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid (PubChem CID 167830599) has the molecular formula C15H10ClIN2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid
PubChem CID167830599
Molecular FormulaC15H10ClIN2O5S
Molecular Weight492.68 g/mol
Exact Mass491.90
IUPAC Name5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)Nc2ccc(C#N)c(I)c2)c(Cl)cc1C(=O)O
InChIInChI=1S/C15H10ClIN2O5S/c1-24-13-6-14(11(16)5-10(13)15(20)21)25(22,23)19-9-3-2-8(7-18)12(17)4-9/h2-6,19H,1H3,(H,20,21)
InChIKeyWIMAZRGCMCHXKX-UHFFFAOYSA-N
XLogP3.32
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
CID 15944041
2,4-dichloro-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 992252
N-(4-acetylphenyl)-2,5-dichloro-4-methoxybenzenesulfonamide
CID 138998155
5-chloro-2-methoxy-4-[methoxy(methyl)sulfamoyl]benzoic acid
CID 146108647
2,4-dichloro-5-[(2-methoxy-5-methylphenyl)sulfamoyl]benzoic acid
CID 2471817
2,5-dichloro-4-methoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 138042252
2-chloro-N-[4-(6-chloro-5-cyano-2-pyridinyl)phenyl]-5-methoxybenzenesulfonamide
CID 134588822
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227
4-[(4-chloro-3-methoxyphenyl)sulfonylamino]benzoic acid
CID 39845027
5-[(3-chloro-4-cyanophenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 43236887
5-chloro-2-methoxy-4-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 139003553
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid (CID 167830599) is 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid is COc1cc(S(=O)(=O)Nc2ccc(C#N)c(I)c2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid?
The InChIKey is WIMAZRGCMCHXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClIN2O5S/c1-24-13-6-14(11(16)5-10(13)15(20)21)25(22,23)19-9-3-2-8(7-18)12(17)4-9/h2-6,19H,1H3,(H,20,21).
What are the key properties of 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid?
5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid has a molecular weight of 492.68 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-cyano-3-iodophenyl)sulfamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 167830599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).