4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid

C14H12INO4S — CID 71671368

IUPAC4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc1I
InChIInChI=1S/C14H12INO4S/c1-9-8-12(6-7-13(9)15)21(19,20)16-11-4-2-10(3-5-11)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyYOOQIEVWUFPCCT-UHFFFAOYSA-N
MW417.22 g/mol
LogP3.10
Rot. Bonds4

About 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid

4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 71671368) has the molecular formula C14H12INO4S and a molecular weight of 417.22 g/mol. Its IUPAC name is 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid
PubChem CID71671368
Molecular FormulaC14H12INO4S
Molecular Weight417.22 g/mol
Exact Mass416.95
IUPAC Name4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc1I
InChIInChI=1S/C14H12INO4S/c1-9-8-12(6-7-13(9)15)21(19,20)16-11-4-2-10(3-5-11)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyYOOQIEVWUFPCCT-UHFFFAOYSA-N
XLogP3.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzoic acid
CID 62811238
N-(4-iodo-3-methylphenyl)-4-methylbenzenesulfonamide
CID 86078083
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220
4-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]benzoic acid
CID 24580861
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
4-[(4-chloro-3-methoxyphenyl)sulfonylamino]benzoic acid
CID 39845027
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzoic acid
CID 79041528
4-[(3,4-dimethylphenyl)sulfonylamino]-N-ethylbenzamide
CID 51163080
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid (CID 71671368) is 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid is Cc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc1I.
What is the InChIKey of 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is YOOQIEVWUFPCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO4S/c1-9-8-12(6-7-13(9)15)21(19,20)16-11-4-2-10(3-5-11)14(17)18/h2-8,16H,1H3,(H,17,18).
What are the key properties of 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid?
4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 417.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 71671368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).