3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid

C20H19N3O4S — CID 39000695

IUPAC3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(=O)O)cc(C)c3C)c2)n1
InChIInChI=1S/C20H19N3O4S/c1-12-9-16(20(24)25)11-19(13(12)2)28(26,27)23-17-6-4-5-15(10-17)18-7-8-21-14(3)22-18/h4-11,23H,1-3H3,(H,24,25)
InChIKeyRWKQAXISWXAPMT-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.57
Rot. Bonds5

About 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid

3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 39000695) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID39000695
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(=O)O)cc(C)c3C)c2)n1
InChIInChI=1S/C20H19N3O4S/c1-12-9-16(20(24)25)11-19(13(12)2)28(26,27)23-17-6-4-5-15(10-17)18-7-8-21-14(3)22-18/h4-11,23H,1-3H3,(H,24,25)
InChIKeyRWKQAXISWXAPMT-UHFFFAOYSA-N
XLogP3.57
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid (CID 39000695) is 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid is Cc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(=O)O)cc(C)c3C)c2)n1.
What is the InChIKey of 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is RWKQAXISWXAPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-9-16(20(24)25)11-19(13(12)2)28(26,27)23-17-6-4-5-15(10-17)18-7-8-21-14(3)22-18/h4-11,23H,1-3H3,(H,24,25).
What are the key properties of 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid?
3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 397.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 39000695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).