5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid

C13H12ClN3O4S — CID 167946559

IUPAC5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCc1cccnn1
InChIInChI=1S/C13H12ClN3O4S/c1-8-11(13(18)19)5-9(14)6-12(8)22(20,21)16-7-10-3-2-4-15-17-10/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyOUGJSTASBRLWAB-UHFFFAOYSA-N
MW341.78 g/mol
LogP1.62
Rot. Bonds5

About 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid

5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 167946559) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid
PubChem CID167946559
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCc1cccnn1
InChIInChI=1S/C13H12ClN3O4S/c1-8-11(13(18)19)5-9(14)6-12(8)22(20,21)16-7-10-3-2-4-15-17-10/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyOUGJSTASBRLWAB-UHFFFAOYSA-N
XLogP1.62
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-2,5-dichloro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089456
5-chloro-2-methyl-3-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 82874958
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
5-bromo-4-(pyridazin-3-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 106831690
2-amino-4,5-dimethyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894665
2,5-dibromo-4-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106833668
5-bromo-2-methyl-N-(pyridazin-3-ylmethyl)thiophene-3-sulfonamide
CID 106833688
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106833682
2-[4-methoxy-3-(pyridazin-3-ylmethylsulfamoyl)phenyl]acetic acid
CID 154840794
2,5-dichloro-3-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 81176902
3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106894941

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid (CID 167946559) is 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCc1cccnn1.
What is the InChIKey of 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is OUGJSTASBRLWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c1-8-11(13(18)19)5-9(14)6-12(8)22(20,21)16-7-10-3-2-4-15-17-10/h2-6,16H,7H2,1H3,(H,18,19).
What are the key properties of 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid?
5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 341.78 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 167946559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).