3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid

C21H16N2O4S — CID 58896785

IUPAC3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(=O)O)c4)ccnc32)cc1
InChIInChI=1S/C21H16N2O4S/c1-14-5-7-17(8-6-14)28(26,27)23-12-10-19-18(9-11-22-20(19)23)15-3-2-4-16(13-15)21(24)25/h2-13H,1H3,(H,24,25)
InChIKeyWGTIIYNRQRSMDK-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.95
Rot. Bonds4

About 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid

3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 58896785) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
PubChem CID58896785
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(=O)O)c4)ccnc32)cc1
InChIInChI=1S/C21H16N2O4S/c1-14-5-7-17(8-6-14)28(26,27)23-12-10-19-18(9-11-22-20(19)23)15-3-2-4-16(13-15)21(24)25/h2-13H,1H3,(H,24,25)
InChIKeyWGTIIYNRQRSMDK-UHFFFAOYSA-N
XLogP3.95
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid (CID 58896785) is 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(=O)O)c4)ccnc32)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The InChIKey is WGTIIYNRQRSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-14-5-7-17(8-6-14)28(26,27)23-12-10-19-18(9-11-22-20(19)23)15-3-2-4-16(13-15)21(24)25/h2-13H,1H3,(H,24,25).
What are the key properties of 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 392.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 58896785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).