4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid

C19H17N3O4S — CID 39000676

IUPAC4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)c2)n1
InChIInChI=1S/C19H17N3O4S/c1-12-6-7-15(19(23)24)11-18(12)27(25,26)22-16-5-3-4-14(10-16)17-8-9-20-13(2)21-17/h3-11,22H,1-2H3,(H,23,24)
InChIKeyBXXIKXNXEVHDIV-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.26
Rot. Bonds5

About 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid

4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 39000676) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID39000676
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)c2)n1
InChIInChI=1S/C19H17N3O4S/c1-12-6-7-15(19(23)24)11-18(12)27(25,26)22-16-5-3-4-14(10-16)17-8-9-20-13(2)21-17/h3-11,22H,1-2H3,(H,23,24)
InChIKeyBXXIKXNXEVHDIV-UHFFFAOYSA-N
XLogP3.26
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]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-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid (CID 39000676) is 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid is Cc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(=O)O)ccc3C)c2)n1.
What is the InChIKey of 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is BXXIKXNXEVHDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-12-6-7-15(19(23)24)11-18(12)27(25,26)22-16-5-3-4-14(10-16)17-8-9-20-13(2)21-17/h3-11,22H,1-2H3,(H,23,24).
What are the key properties of 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid?
4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 39000676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).