4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid

C11H10BrN3O4S — CID 104935792

IUPAC4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
SMILESCn1cnc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Br)c1
InChIInChI=1S/C11H10BrN3O4S/c1-15-5-10(13-6-15)20(18,19)14-9-4-7(11(16)17)2-3-8(9)12/h2-6,14H,1H3,(H,16,17)
InChIKeyCSLCXOBNBUYCDN-UHFFFAOYSA-N
MW360.19 g/mol
LogP1.68
Rot. Bonds4

About 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid

4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 104935792) has the molecular formula C11H10BrN3O4S and a molecular weight of 360.19 g/mol. Its IUPAC name is 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
PubChem CID104935792
Molecular FormulaC11H10BrN3O4S
Molecular Weight360.19 g/mol
Exact Mass358.96
IUPAC Name4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
SMILESCn1cnc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Br)c1
InChIInChI=1S/C11H10BrN3O4S/c1-15-5-10(13-6-15)20(18,19)14-9-4-7(11(16)17)2-3-8(9)12/h2-6,14H,1H3,(H,16,17)
InChIKeyCSLCXOBNBUYCDN-UHFFFAOYSA-N
XLogP1.68
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid (CID 104935792) is 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid is Cn1cnc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Br)c1.
What is the InChIKey of 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is CSLCXOBNBUYCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4S/c1-15-5-10(13-6-15)20(18,19)14-9-4-7(11(16)17)2-3-8(9)12/h2-6,14H,1H3,(H,16,17).
What are the key properties of 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 360.19 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 104935792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).