2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C14H9Cl2N3O4S — CID 155291441

IUPAC2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)O)cc3c(Cl)nc(Cl)nc32)cc1
InChIInChI=1S/C14H9Cl2N3O4S/c1-7-2-4-8(5-3-7)24(22,23)19-10(13(20)21)6-9-11(15)17-14(16)18-12(9)19/h2-6H,1H3,(H,20,21)
InChIKeySCDKNRCJYOQMLK-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.98
Rot. Bonds3

About 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 155291441) has the molecular formula C14H9Cl2N3O4S and a molecular weight of 386.22 g/mol. Its IUPAC name is 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID155291441
Molecular FormulaC14H9Cl2N3O4S
Molecular Weight386.22 g/mol
Exact Mass384.97
IUPAC Name2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)O)cc3c(Cl)nc(Cl)nc32)cc1
InChIInChI=1S/C14H9Cl2N3O4S/c1-7-2-4-8(5-3-7)24(22,23)19-10(13(20)21)6-9-11(15)17-14(16)18-12(9)19/h2-6H,1H3,(H,20,21)
InChIKeySCDKNRCJYOQMLK-UHFFFAOYSA-N
XLogP2.98
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 155291441) is 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is Cc1ccc(S(=O)(=O)n2c(C(=O)O)cc3c(Cl)nc(Cl)nc32)cc1.
What is the InChIKey of 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is SCDKNRCJYOQMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4S/c1-7-2-4-8(5-3-7)24(22,23)19-10(13(20)21)6-9-11(15)17-14(16)18-12(9)19/h2-6H,1H3,(H,20,21).
What are the key properties of 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 386.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 155291441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).