4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid

C10H11BrINO4S — CID 114261899

IUPAC4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C10H11BrINO4S/c11-8-6-7(3-4-9(8)12)13-18(16,17)5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)
InChIKeyRRQLAOASRMJQBH-UHFFFAOYSA-N
MW448.08 g/mol
LogP2.66
Rot. Bonds6

About 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid

4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid (PubChem CID 114261899) has the molecular formula C10H11BrINO4S and a molecular weight of 448.08 g/mol. Its IUPAC name is 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid
PubChem CID114261899
Molecular FormulaC10H11BrINO4S
Molecular Weight448.08 g/mol
Exact Mass446.86
IUPAC Name4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C10H11BrINO4S/c11-8-6-7(3-4-9(8)12)13-18(16,17)5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)
InChIKeyRRQLAOASRMJQBH-UHFFFAOYSA-N
XLogP2.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.08
LogP ≤ 52.66
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-fluorophenyl)sulfamoyl]butanoic acid
CID 28513841
4-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]butanoic acid
CID 43715118
N-(3-bromo-4-iodophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 114262255
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
4-[(5-bromo-2-fluorophenyl)sulfamoyl]butanoic acid
CID 43555610
4-[(3-acetylphenyl)sulfamoyl]butanoic acid
CID 28513930
4-[[4-(triazol-2-yl)phenyl]sulfamoyl]butanoic acid
CID 43700019
4-[(3-fluoro-4-methoxyphenyl)sulfamoyl]butanoic acid
CID 43380723
3-bromo-N-(ethylsulfonimidoyl)-4-iodoaniline
CID 164656022
N-(4-bromo-3-methylphenyl)-3-hydroxypropane-1-sulfonamide
CID 94717956
4-(pyridin-3-ylsulfamoyl)butanoic acid
CID 28773517
4-[(3-pyrazol-1-ylphenyl)sulfamoyl]butanoic acid
CID 43699767

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid (CID 114261899) is 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid is O=C(O)CCCS(=O)(=O)Nc1ccc(I)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid?
The InChIKey is RRQLAOASRMJQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrINO4S/c11-8-6-7(3-4-9(8)12)13-18(16,17)5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15).
What are the key properties of 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid?
4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid has a molecular weight of 448.08 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-iodophenyl)sulfamoyl]butanoic acid is sourced from PubChem (CID 114261899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).