5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid

C13H7Br2N3O4S2 — CID 1092380

IUPAC5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Br)c2nsnc12
InChIInChI=1S/C13H7Br2N3O4S2/c14-6-1-3-9(7(5-6)13(19)20)18-24(21,22)10-4-2-8(15)11-12(10)17-23-16-11/h1-5,18H,(H,19,20)
InChIKeyUZLCVLKBHPQDNV-UHFFFAOYSA-N
MW493.16 g/mol
LogP3.72
Rot. Bonds4

About 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid

5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid (PubChem CID 1092380) has the molecular formula C13H7Br2N3O4S2 and a molecular weight of 493.16 g/mol. Its IUPAC name is 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid
PubChem CID1092380
Molecular FormulaC13H7Br2N3O4S2
Molecular Weight493.16 g/mol
Exact Mass490.82
IUPAC Name5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Br)c2nsnc12
InChIInChI=1S/C13H7Br2N3O4S2/c14-6-1-3-9(7(5-6)13(19)20)18-24(21,22)10-4-2-8(15)11-12(10)17-23-16-11/h1-5,18H,(H,19,20)
InChIKeyUZLCVLKBHPQDNV-UHFFFAOYSA-N
XLogP3.72
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.16
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 75454534
5-bromo-2-(naphthalen-1-ylsulfonylamino)benzoic acid
CID 68865312
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
2-[(2-bromophenyl)sulfonylamino]-5-iodobenzoic acid
CID 45330293
5-bromo-2-(dimethylsulfamoylamino)benzoic acid
CID 55031300
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid
CID 63408848
5-bromo-2-(ethylsulfamoylamino)benzoic acid
CID 114805892
2-(benzylsulfonylamino)-5-bromobenzoic acid
CID 45297744
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
5-amino-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoic acid
CID 43604385

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid (CID 1092380) is 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid is O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Br)c2nsnc12.
What is the InChIKey of 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid?
The InChIKey is UZLCVLKBHPQDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2N3O4S2/c14-6-1-3-9(7(5-6)13(19)20)18-24(21,22)10-4-2-8(15)11-12(10)17-23-16-11/h1-5,18H,(H,19,20).
What are the key properties of 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid?
5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid has a molecular weight of 493.16 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 1092380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).