2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid

C11H6Br2INO4S2 — CID 63408848

IUPAC2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1NS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H6Br2INO4S2/c12-9-4-8(10(13)20-9)21(18,19)15-7-2-1-5(14)3-6(7)11(16)17/h1-4,15H,(H,16,17)
InChIKeyZIULERZZABVIDD-UHFFFAOYSA-N
MW567.02 g/mol
LogP4.38
Rot. Bonds4

About 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid

2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid (PubChem CID 63408848) has the molecular formula C11H6Br2INO4S2 and a molecular weight of 567.02 g/mol. Its IUPAC name is 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid
PubChem CID63408848
Molecular FormulaC11H6Br2INO4S2
Molecular Weight567.02 g/mol
Exact Mass564.71
IUPAC Name2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1NS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H6Br2INO4S2/c12-9-4-8(10(13)20-9)21(18,19)15-7-2-1-5(14)3-6(7)11(16)17/h1-4,15H,(H,16,17)
InChIKeyZIULERZZABVIDD-UHFFFAOYSA-N
XLogP4.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.02
LogP ≤ 54.38
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

5-amino-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoic acid
CID 43604385
2-[(2-bromophenyl)sulfonylamino]-5-iodobenzoic acid
CID 45330293
5-iodo-2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 104933209
2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 45345767
2-[(3-chlorophenyl)sulfonylamino]-5-iodobenzoic acid
CID 45330272
2,5-dibromo-N-[2-(hydroxymethyl)phenyl]thiophene-3-sulfonamide
CID 60651453
2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 63405667
5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid
CID 1092380
2,5-dibromo-N-[4-(methylamino)phenyl]thiophene-3-sulfonamide
CID 43604086
3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 104833131
5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245263
2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid
CID 63111221

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid (CID 63408848) is 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1NS(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid?
The InChIKey is ZIULERZZABVIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2INO4S2/c12-9-4-8(10(13)20-9)21(18,19)15-7-2-1-5(14)3-6(7)11(16)17/h1-4,15H,(H,16,17).
What are the key properties of 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid?
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid has a molecular weight of 567.02 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid is sourced from PubChem (CID 63408848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).