4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid

C13H11IN2O4S — CID 102930866

IUPAC4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C13H11IN2O4S/c14-8-1-4-10(5-2-8)16-21(19,20)12-7-9(15)3-6-11(12)13(17)18/h1-7,16H,15H2,(H,17,18)
InChIKeyNXELBTHMXSMRKL-UHFFFAOYSA-N
MW418.21 g/mol
LogP2.37
Rot. Bonds4

About 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid

4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid (PubChem CID 102930866) has the molecular formula C13H11IN2O4S and a molecular weight of 418.21 g/mol. Its IUPAC name is 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid
PubChem CID102930866
Molecular FormulaC13H11IN2O4S
Molecular Weight418.21 g/mol
Exact Mass417.95
IUPAC Name4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C13H11IN2O4S/c14-8-1-4-10(5-2-8)16-21(19,20)12-7-9(15)3-6-11(12)13(17)18/h1-7,16H,15H2,(H,17,18)
InChIKeyNXELBTHMXSMRKL-UHFFFAOYSA-N
XLogP2.37
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(phenylsulfamoyl)benzoic acid
CID 102930725
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757
4-amino-2-(1,2-oxazol-3-ylsulfamoyl)benzoic acid
CID 102931209
4-amino-2-[(5-bromopyrazin-2-yl)sulfamoyl]benzoic acid
CID 102931334
4-amino-2-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]benzoic acid
CID 102930936
5-amino-N-(4-chlorophenyl)-2-fluorobenzenesulfonamide
CID 43255417
4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 102931085
4-amino-2-[[1-(hydroxymethyl)cyclopropyl]sulfamoyl]benzoic acid
CID 102931714
4-amino-2-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930917
5-amino-N-(4-aminophenyl)-2-methylbenzenesulfonamide
CID 57346246
4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid
CID 102931171
4-amino-2-(1-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 102930934

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid (CID 102930866) is 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid is Nc1ccc(C(=O)O)c(S(=O)(=O)Nc2ccc(I)cc2)c1.
What is the InChIKey of 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid?
The InChIKey is NXELBTHMXSMRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O4S/c14-8-1-4-10(5-2-8)16-21(19,20)12-7-9(15)3-6-11(12)13(17)18/h1-7,16H,15H2,(H,17,18).
What are the key properties of 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid?
4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid has a molecular weight of 418.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102930866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).