3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid

C13H13BrN2O4S — CID 106390601

IUPAC3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
SMILESCn1ccc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C13H13BrN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)12-3-2-10(13(17)18)6-11(12)14/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyMDFKFMKGXFCUMO-UHFFFAOYSA-N
MW373.23 g/mol
LogP1.96
Rot. Bonds5

About 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid

3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 106390601) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
PubChem CID106390601
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
SMILESCn1ccc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C13H13BrN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)12-3-2-10(13(17)18)6-11(12)14/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyMDFKFMKGXFCUMO-UHFFFAOYSA-N
XLogP1.96
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248631
2-bromo-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248637
2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390616
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61013879
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973
3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61281998
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
2-chloro-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782630
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83201896
4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 28830112
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
CID 62518923

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid (CID 106390601) is 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid is Cn1ccc(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is MDFKFMKGXFCUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)12-3-2-10(13(17)18)6-11(12)14/h2-6,8,15H,7H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid?
3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 373.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 106390601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).