2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid

C25H18ClN5O4S — CID 162664474

IUPAC2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccccc4C(=O)O)ncnc32)cc1
InChIInChI=1S/C25H18ClN5O4S/c26-16-7-5-15(6-8-16)20-13-31(17-9-11-18(12-10-17)36(27,34)35)24-22(20)23(28-14-29-24)30-21-4-2-1-3-19(21)25(32)33/h1-14H,(H,32,33)(H2,27,34,35)(H,28,29,30)
InChIKeyCKIIONRSGSPOPR-UHFFFAOYSA-N
MW519.97 g/mol
LogP4.83
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid

2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 162664474) has the molecular formula C25H18ClN5O4S and a molecular weight of 519.97 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID162664474
Molecular FormulaC25H18ClN5O4S
Molecular Weight519.97 g/mol
Exact Mass519.08
IUPAC Name2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccccc4C(=O)O)ncnc32)cc1
InChIInChI=1S/C25H18ClN5O4S/c26-16-7-5-15(6-8-16)20-13-31(17-9-11-18(12-10-17)36(27,34)35)24-22(20)23(28-14-29-24)30-21-4-2-1-3-19(21)25(32)33/h1-14H,(H,32,33)(H2,27,34,35)(H,28,29,30)
InChIKeyCKIIONRSGSPOPR-UHFFFAOYSA-N
XLogP4.83
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.97
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 162664474) is 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccccc4C(=O)O)ncnc32)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CKIIONRSGSPOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O4S/c26-16-7-5-15(6-8-16)20-13-31(17-9-11-18(12-10-17)36(27,34)35)24-22(20)23(28-14-29-24)30-21-4-2-1-3-19(21)25(32)33/h1-14H,(H,32,33)(H2,27,34,35)(H,28,29,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 519.97 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-7-(4-sulfamoylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 162664474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).