3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid

C15H14BrNO5S — CID 2357245

IUPAC3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C15H14BrNO5S/c1-2-22-14-7-6-11(9-13(14)16)17-23(20,21)12-5-3-4-10(8-12)15(18)19/h3-9,17H,2H2,1H3,(H,18,19)
InChIKeyRACVYGPEKAYHSA-UHFFFAOYSA-N
MW400.25 g/mol
LogP3.35
Rot. Bonds6

About 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid

3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid (PubChem CID 2357245) has the molecular formula C15H14BrNO5S and a molecular weight of 400.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid
PubChem CID2357245
Molecular FormulaC15H14BrNO5S
Molecular Weight400.25 g/mol
Exact Mass398.98
IUPAC Name3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C15H14BrNO5S/c1-2-22-14-7-6-11(9-13(14)16)17-23(20,21)12-5-3-4-10(8-12)15(18)19/h3-9,17H,2H2,1H3,(H,18,19)
InChIKeyRACVYGPEKAYHSA-UHFFFAOYSA-N
XLogP3.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]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

Related Compounds

3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
2-Amino-5-((4-methoxyphenyl)sulfamoyl)benzoic acid
CID 2357265
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
5-[(4-Methoxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 851353
3-[(4-Methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
CID 2329148
4-[(4-methoxyphenyl)sulfamoyl]benzoic Acid
CID 2376812
2-Bromo-5-[(3-phenoxyphenyl)sulfamoyl]benzoic acid
CID 2408370
3-[(4-Phenoxyphenyl)sulfamoyl]benzoic acid
CID 2442655
3-[[4-(4-Methylphenoxy)phenyl]sulfamoyl]benzoic acid
CID 2564859
4-Fluoro-3-((4-methoxyphenyl)sulfamoyl)benzoic acid
CID 777280
5-[(4-Ethoxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 777285
3-[[4-[(4-Methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid (CID 2357245) is 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid is CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid?
The InChIKey is RACVYGPEKAYHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5S/c1-2-22-14-7-6-11(9-13(14)16)17-23(20,21)12-5-3-4-10(8-12)15(18)19/h3-9,17H,2H2,1H3,(H,18,19).
What are the key properties of 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid?
3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid has a molecular weight of 400.25 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2357245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).