3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide

C22H19F2N3O3S — CID 90221233

IUPAC3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(S(=O)(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H19F2N3O3S/c1-27(2)31(28,29)16-6-4-5-13(7-16)14-8-18-19(12-26-22(18)25-11-14)17-9-15(23)10-20(24)21(17)30-3/h4-12H,1-3H3,(H,25,26)
InChIKeyFJNBWMCCZNKJCS-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.43
Rot. Bonds5

About 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide

3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 90221233) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID90221233
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Name3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(S(=O)(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H19F2N3O3S/c1-27(2)31(28,29)16-6-4-5-13(7-16)14-8-18-19(12-26-22(18)25-11-14)17-9-15(23)10-20(24)21(17)30-3/h4-12H,1-3H3,(H,25,26)
InChIKeyFJNBWMCCZNKJCS-UHFFFAOYSA-N
XLogP4.43
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 90221233) is 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(S(=O)(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FJNBWMCCZNKJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c1-27(2)31(28,29)16-6-4-5-13(7-16)14-8-18-19(12-26-22(18)25-11-14)17-9-15(23)10-20(24)21(17)30-3/h4-12H,1-3H3,(H,25,26).
What are the key properties of 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide?
3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 443.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 90221233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).