2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid

C13H13BrN2O4S — CID 106390616

IUPAC2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
SMILESCn1ccc(CNS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1
InChIInChI=1S/C13H13BrN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)10-2-3-12(14)11(6-10)13(17)18/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyFGDVLZHXJFDXTG-UHFFFAOYSA-N
MW373.23 g/mol
LogP1.96
Rot. Bonds5

About 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid

2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 106390616) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
PubChem CID106390616
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
SMILESCn1ccc(CNS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1
InChIInChI=1S/C13H13BrN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)10-2-3-12(14)11(6-10)13(17)18/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyFGDVLZHXJFDXTG-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

3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390601
3,4-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782569
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106390739
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-bromo-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248637
2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248631
2-bromo-5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43398569
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 103723821
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid (CID 106390616) is 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid is Cn1ccc(CNS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1.
What is the InChIKey of 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is FGDVLZHXJFDXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-16-5-4-9(8-16)7-15-21(19,20)10-2-3-12(14)11(6-10)13(17)18/h2-6,8,15H,7H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid?
2-bromo-5-[(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 2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 106390616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).