4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid

C20H17N5O4S — CID 67991931

IUPAC4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(C(=O)O)cc4)c23)c1
InChIInChI=1S/C20H17N5O4S/c1-21-30(28,29)15-4-2-3-14(9-15)25-19-17-16(10-22-18(17)23-11-24-19)12-5-7-13(8-6-12)20(26)27/h2-11,21H,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyFNRKRAHEJJODJT-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.97
Rot. Bonds6

About 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid

4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid (PubChem CID 67991931) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
PubChem CID67991931
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(C(=O)O)cc4)c23)c1
InChIInChI=1S/C20H17N5O4S/c1-21-30(28,29)15-4-2-3-14(9-15)25-19-17-16(10-22-18(17)23-11-24-19)12-5-7-13(8-6-12)20(26)27/h2-11,21H,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyFNRKRAHEJJODJT-UHFFFAOYSA-N
XLogP2.97
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid (CID 67991931) is 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(C(=O)O)cc4)c23)c1.
What is the InChIKey of 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The InChIKey is FNRKRAHEJJODJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-21-30(28,29)15-4-2-3-14(9-15)25-19-17-16(10-22-18(17)23-11-24-19)12-5-7-13(8-6-12)20(26)27/h2-11,21H,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid has a molecular weight of 423.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 67991931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).