3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid

C22H19N5O6S — CID 57334939

IUPAC3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C22H19N5O6S/c1-32-20-16(10-25-22(27-20)33-2)12-6-7-15-17(9-12)24-11-18(34(23,30)31)19(15)26-14-5-3-4-13(8-14)21(28)29/h3-11H,1-2H3,(H,24,26)(H,28,29)(H2,23,30,31)
InChIKeyMLYRMKRMNOWBAV-UHFFFAOYSA-N
MW481.49 g/mol
LogP2.80
Rot. Bonds7

About 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid

3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid (PubChem CID 57334939) has the molecular formula C22H19N5O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid
PubChem CID57334939
Molecular FormulaC22H19N5O6S
Molecular Weight481.49 g/mol
Exact Mass481.11
IUPAC Name3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C22H19N5O6S/c1-32-20-16(10-25-22(27-20)33-2)12-6-7-15-17(9-12)24-11-18(34(23,30)31)19(15)26-14-5-3-4-13(8-14)21(28)29/h3-11H,1-2H3,(H,24,26)(H,28,29)(H2,23,30,31)
InChIKeyMLYRMKRMNOWBAV-UHFFFAOYSA-N
XLogP2.80
TPSA166.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid (CID 57334939) is 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid is COc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid?
The InChIKey is MLYRMKRMNOWBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6S/c1-32-20-16(10-25-22(27-20)33-2)12-6-7-15-17(9-12)24-11-18(34(23,30)31)19(15)26-14-5-3-4-13(8-14)21(28)29/h3-11H,1-2H3,(H,24,26)(H,28,29)(H2,23,30,31).
What are the key properties of 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid?
3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid has a molecular weight of 481.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 57334939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).