4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C21H17ClN2O3S — CID 90226236

IUPAC4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-14-3-9-17(10-4-14)28(25,26)24-13-18(15-5-7-16(27-2)8-6-15)20-19(22)11-12-23-21(20)24/h3-13H,1-2H3
InChIKeyAJMYBMXMMMWJSS-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.91
Rot. Bonds4

About 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90226236) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90226236
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-14-3-9-17(10-4-14)28(25,26)24-13-18(15-5-7-16(27-2)8-6-15)20-19(22)11-12-23-21(20)24/h3-13H,1-2H3
InChIKeyAJMYBMXMMMWJSS-UHFFFAOYSA-N
XLogP4.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-(4-methylphenyl)sulfonyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 118190178
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646943
[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methanol
CID 162469871
4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226237
4-fluoro-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 146169459
4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 67330242
9-(benzenesulfonyl)-4-chloro-6-(4-methoxyphenyl)pyrido[2,3-b]indole
CID 46186693
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
2-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110532647
1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 166595155
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
CID 59699753

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90226236) is 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)cc1.
What is the InChIKey of 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is AJMYBMXMMMWJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-14-3-9-17(10-4-14)28(25,26)24-13-18(15-5-7-16(27-2)8-6-15)20-19(22)11-12-23-21(20)24/h3-13H,1-2H3.
What are the key properties of 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 412.90 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).