4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid

C11H14BrNO6S — CID 114362735

IUPAC4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
SMILESCOCCONS(=O)(=O)c1cc(C(=O)O)cc(C)c1Br
InChIInChI=1S/C11H14BrNO6S/c1-7-5-8(11(14)15)6-9(10(7)12)20(16,17)13-19-4-3-18-2/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyZZVJSOBVDJGRDK-UHFFFAOYSA-N
MW368.21 g/mol
LogP1.31
Rot. Bonds7

About 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid

4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid (PubChem CID 114362735) has the molecular formula C11H14BrNO6S and a molecular weight of 368.21 g/mol. Its IUPAC name is 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
PubChem CID114362735
Molecular FormulaC11H14BrNO6S
Molecular Weight368.21 g/mol
Exact Mass366.97
IUPAC Name4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
SMILESCOCCONS(=O)(=O)c1cc(C(=O)O)cc(C)c1Br
InChIInChI=1S/C11H14BrNO6S/c1-7-5-8(11(14)15)6-9(10(7)12)20(16,17)13-19-4-3-18-2/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyZZVJSOBVDJGRDK-UHFFFAOYSA-N
XLogP1.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712683
4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
CID 114362874
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
CID 104654475
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 114362746
4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 104654364
4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid
CID 114362880

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid (CID 114362735) is 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid is COCCONS(=O)(=O)c1cc(C(=O)O)cc(C)c1Br.
What is the InChIKey of 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid?
The InChIKey is ZZVJSOBVDJGRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO6S/c1-7-5-8(11(14)15)6-9(10(7)12)20(16,17)13-19-4-3-18-2/h5-6,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid?
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid has a molecular weight of 368.21 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid is sourced from PubChem (CID 114362735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).