4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

C24H22ClN3O4S2 — CID 90226245

IUPAC4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C24H22ClN3O4S2/c1-17-4-8-20(9-5-17)34(31,32)28-16-21(23-22(25)12-13-26-24(23)28)18-6-10-19(11-7-18)33(29,30)27-14-2-3-15-27/h4-13,16H,2-3,14-15H2,1H3
InChIKeyLGFKJQCKNJAEBC-UHFFFAOYSA-N
MW516.04 g/mol
LogP4.69
Rot. Bonds5

About 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 90226245) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID90226245
Molecular FormulaC24H22ClN3O4S2
Molecular Weight516.04 g/mol
Exact Mass515.07
IUPAC Name4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C24H22ClN3O4S2/c1-17-4-8-20(9-5-17)34(31,32)28-16-21(23-22(25)12-13-26-24(23)28)18-6-10-19(11-7-18)33(29,30)27-14-2-3-15-27/h4-13,16H,2-3,14-15H2,1H3
InChIKeyLGFKJQCKNJAEBC-UHFFFAOYSA-N
XLogP4.69
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (CID 90226245) is 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(Cl)ccnc32)cc1.
What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is LGFKJQCKNJAEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-17-4-8-20(9-5-17)34(31,32)28-16-21(23-22(25)12-13-26-24(23)28)18-6-10-19(11-7-18)33(29,30)27-14-2-3-15-27/h4-13,16H,2-3,14-15H2,1H3.
What are the key properties of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 516.04 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).