4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C21H18ClN3O4S — CID 90226324

IUPAC4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)n1
InChIInChI=1S/C21H18ClN3O4S/c1-13-4-6-14(7-5-13)30(26,27)25-12-16(19-17(22)10-11-23-20(19)25)15-8-9-18(28-2)24-21(15)29-3/h4-12H,1-3H3
InChIKeyGNKNIXCFFUESKK-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.31
Rot. Bonds5

About 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90226324) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90226324
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)n1
InChIInChI=1S/C21H18ClN3O4S/c1-13-4-6-14(7-5-13)30(26,27)25-12-16(19-17(22)10-11-23-20(19)25)15-8-9-18(28-2)24-21(15)29-3/h4-12H,1-3H3
InChIKeyGNKNIXCFFUESKK-UHFFFAOYSA-N
XLogP4.31
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90226324) is 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)n1.
What is the InChIKey of 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is GNKNIXCFFUESKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-13-4-6-14(7-5-13)30(26,27)25-12-16(19-17(22)10-11-23-20(19)25)15-8-9-18(28-2)24-21(15)29-3/h4-12H,1-3H3.
What are the key properties of 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 443.91 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).