4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid

C20H16N4O4S — CID 175407920

IUPAC4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc(C(=O)O)cc4)ncnc32)cc1
InChIInChI=1S/C20H16N4O4S/c1-13-2-8-16(9-3-13)29(27,28)24-11-10-17-18(21-12-22-19(17)24)23-15-6-4-14(5-7-15)20(25)26/h2-12H,1H3,(H,25,26)(H,21,22,23)
InChIKeyAHEILWQDLJZTQO-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.42
Rot. Bonds5

About 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid

4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 175407920) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID175407920
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc(C(=O)O)cc4)ncnc32)cc1
InChIInChI=1S/C20H16N4O4S/c1-13-2-8-16(9-3-13)29(27,28)24-11-10-17-18(21-12-22-19(17)24)23-15-6-4-14(5-7-15)20(25)26/h2-12H,1H3,(H,25,26)(H,21,22,23)
InChIKeyAHEILWQDLJZTQO-UHFFFAOYSA-N
XLogP3.42
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
CID 58691725
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 693338
CID 164970592
CID 164970592
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 118906697
N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
2-[3,5-bis(trifluoromethyl)anilino]-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890659
[(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid
CID 118890593
2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118906786

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 175407920) is 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc(C(=O)O)cc4)ncnc32)cc1.
What is the InChIKey of 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AHEILWQDLJZTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-13-2-8-16(9-3-13)29(27,28)24-11-10-17-18(21-12-22-19(17)24)23-15-6-4-14(5-7-15)20(25)26/h2-12H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 408.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 175407920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).