4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid

C13H11ClN4O6S — CID 139922578

IUPAC4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(Cl)c1S(=O)(=O)NC(=O)Nc1ncccn1
InChIInChI=1S/C13H11ClN4O6S/c1-24-9-7(11(19)20)3-4-8(14)10(9)25(22,23)18-13(21)17-12-15-5-2-6-16-12/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)
InChIKeyODQXEIFPMOBQTK-UHFFFAOYSA-N
MW386.77 g/mol
LogP1.35
Rot. Bonds5

About 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid

4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid (PubChem CID 139922578) has the molecular formula C13H11ClN4O6S and a molecular weight of 386.77 g/mol. Its IUPAC name is 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid
PubChem CID139922578
Molecular FormulaC13H11ClN4O6S
Molecular Weight386.77 g/mol
Exact Mass386.01
IUPAC Name4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(Cl)c1S(=O)(=O)NC(=O)Nc1ncccn1
InChIInChI=1S/C13H11ClN4O6S/c1-24-9-7(11(19)20)3-4-8(14)10(9)25(22,23)18-13(21)17-12-15-5-2-6-16-12/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)
InChIKeyODQXEIFPMOBQTK-UHFFFAOYSA-N
XLogP1.35
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid (CID 139922578) is 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid is COc1c(C(=O)O)ccc(Cl)c1S(=O)(=O)NC(=O)Nc1ncccn1.
What is the InChIKey of 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid?
The InChIKey is ODQXEIFPMOBQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O6S/c1-24-9-7(11(19)20)3-4-8(14)10(9)25(22,23)18-13(21)17-12-15-5-2-6-16-12/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21).
What are the key properties of 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid?
4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid has a molecular weight of 386.77 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-3-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoic acid is sourced from PubChem (CID 139922578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).