3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid

C13H11BrN2O4S — CID 81460556

IUPAC3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)Nc1ccncc1
InChIInChI=1S/C13H11BrN2O4S/c1-8-11(14)6-9(13(17)18)7-12(8)21(19,20)16-10-2-4-15-5-3-10/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyLIOKHCPRNLXDII-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.65
Rot. Bonds4

About 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid

3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid (PubChem CID 81460556) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid
PubChem CID81460556
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)Nc1ccncc1
InChIInChI=1S/C13H11BrN2O4S/c1-8-11(14)6-9(13(17)18)7-12(8)21(19,20)16-10-2-4-15-5-3-10/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyLIOKHCPRNLXDII-UHFFFAOYSA-N
XLogP2.65
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
3-fluoro-4-methyl-5-(pyridin-3-ylsulfamoyl)benzoic acid
CID 43510389
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 81488673
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
5-amino-2,3-dimethyl-N-pyridin-4-ylbenzenesulfonamide
CID 29040045
3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid
CID 81488034
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
2,4-dibromo-N-pyridin-4-ylbenzenesulfonamide
CID 60823437
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990
3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid (CID 81460556) is 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)Nc1ccncc1.
What is the InChIKey of 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid?
The InChIKey is LIOKHCPRNLXDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-8-11(14)6-9(13(17)18)7-12(8)21(19,20)16-10-2-4-15-5-3-10/h2-7H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid?
3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid has a molecular weight of 371.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 81460556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).