3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide

C22H20ClN3O4S2 — CID 90226244

IUPAC3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C22H20ClN3O4S2/c1-15-7-9-17(10-8-15)32(29,30)26-14-19(21-20(23)11-12-24-22(21)26)16-5-4-6-18(13-16)31(27,28)25(2)3/h4-14H,1-3H3
InChIKeyUGFQQUIWRDLGFF-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.15
Rot. Bonds5

About 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 90226244) has the molecular formula C22H20ClN3O4S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID90226244
Molecular FormulaC22H20ClN3O4S2
Molecular Weight490.01 g/mol
Exact Mass489.06
IUPAC Name3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C22H20ClN3O4S2/c1-15-7-9-17(10-8-15)32(29,30)26-14-19(21-20(23)11-12-24-22(21)26)16-5-4-6-18(13-16)31(27,28)25(2)3/h4-14H,1-3H3
InChIKeyUGFQQUIWRDLGFF-UHFFFAOYSA-N
XLogP4.15
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (CID 90226244) is 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3c(Cl)ccnc32)cc1.
What is the InChIKey of 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UGFQQUIWRDLGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S2/c1-15-7-9-17(10-8-15)32(29,30)26-14-19(21-20(23)11-12-24-22(21)26)16-5-4-6-18(13-16)31(27,28)25(2)3/h4-14H,1-3H3.
What are the key properties of 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 490.01 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 90226244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).