5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid

C12H9BrINO4S2 — CID 103962540

IUPAC5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2cc(Br)cs2)ccc1I
InChIInChI=1S/C12H9BrINO4S2/c13-7-3-8(20-6-7)5-15-21(18,19)9-1-2-11(14)10(4-9)12(16)17/h1-4,6,15H,5H2,(H,16,17)
InChIKeyIJIIZALDBVRANL-UHFFFAOYSA-N
MW502.15 g/mol
LogP3.29
Rot. Bonds5

About 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid

5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid (PubChem CID 103962540) has the molecular formula C12H9BrINO4S2 and a molecular weight of 502.15 g/mol. Its IUPAC name is 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid
PubChem CID103962540
Molecular FormulaC12H9BrINO4S2
Molecular Weight502.15 g/mol
Exact Mass500.82
IUPAC Name5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2cc(Br)cs2)ccc1I
InChIInChI=1S/C12H9BrINO4S2/c13-7-3-8(20-6-7)5-15-21(18,19)9-1-2-11(14)10(4-9)12(16)17/h1-4,6,15H,5H2,(H,16,17)
InChIKeyIJIIZALDBVRANL-UHFFFAOYSA-N
XLogP3.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.15
LogP ≤ 53.29
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

2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 103962241
2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 103962380
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
CID 106168555
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid (CID 103962540) is 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid is O=C(O)c1cc(S(=O)(=O)NCc2cc(Br)cs2)ccc1I.
What is the InChIKey of 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid?
The InChIKey is IJIIZALDBVRANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrINO4S2/c13-7-3-8(20-6-7)5-15-21(18,19)9-1-2-11(14)10(4-9)12(16)17/h1-4,6,15H,5H2,(H,16,17).
What are the key properties of 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid?
5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid has a molecular weight of 502.15 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 103962540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).