4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid

C13H13BrN2O4S — CID 82711529

IUPAC4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cc(C(=O)O)n(C)c2)c1
InChIInChI=1S/C13H13BrN2O4S/c1-8-3-4-10(14)11(5-8)15-21(19,20)9-6-12(13(17)18)16(2)7-9/h3-7,15H,1-2H3,(H,17,18)
InChIKeyAJIPKHKNDCWLPN-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.60
Rot. Bonds4

About 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid

4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 82711529) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID82711529
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cc(C(=O)O)n(C)c2)c1
InChIInChI=1S/C13H13BrN2O4S/c1-8-3-4-10(14)11(5-8)15-21(19,20)9-6-12(13(17)18)16(2)7-9/h3-7,15H,1-2H3,(H,17,18)
InChIKeyAJIPKHKNDCWLPN-UHFFFAOYSA-N
XLogP2.60
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chloro-2-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 30059495
1-methyl-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]pyrrole-2-carboxylic acid
CID 39992768
N-(2-fluoro-5-methylphenyl)-5-(hydrazinecarbonyl)-1-methylpyrrole-3-sulfonamide
CID 16779951
4-[(5-bromo-4-methyl-2-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 79735958
4-[(4-chloro-2-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 43132318
4-amino-3-bromo-N-(2-bromo-5-methylphenyl)benzenesulfonamide
CID 82761297
4-[(4-chloro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 83165045
4-[(2-chloro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 43245095
5-[(2-bromo-5-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 82705967
5-bromo-4-[(2-bromo-5-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 82745764
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26498995
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid (CID 82711529) is 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid is Cc1ccc(Br)c(NS(=O)(=O)c2cc(C(=O)O)n(C)c2)c1.
What is the InChIKey of 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is AJIPKHKNDCWLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-8-3-4-10(14)11(5-8)15-21(19,20)9-6-12(13(17)18)16(2)7-9/h3-7,15H,1-2H3,(H,17,18).
What are the key properties of 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 373.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 82711529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).