4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide

C21H27F2N3O2S — CID 154407367

IUPAC4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCc3[nH]c(C4CCCC(F)(F)C4)cc3C2)c(C)c1
InChIInChI=1S/C21H27F2N3O2S/c1-14-10-17(29(27,28)24-2)5-6-20(14)26-9-7-18-16(13-26)11-19(25-18)15-4-3-8-21(22,23)12-15/h5-6,10-11,15,24-25H,3-4,7-9,12-13H2,1-2H3
InChIKeyCLPWUTSMMREZIU-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.09
Rot. Bonds4

About 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide

4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide (PubChem CID 154407367) has the molecular formula C21H27F2N3O2S and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide
PubChem CID154407367
Molecular FormulaC21H27F2N3O2S
Molecular Weight423.53 g/mol
Exact Mass423.18
IUPAC Name4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCc3[nH]c(C4CCCC(F)(F)C4)cc3C2)c(C)c1
InChIInChI=1S/C21H27F2N3O2S/c1-14-10-17(29(27,28)24-2)5-6-20(14)26-9-7-18-16(13-26)11-19(25-18)15-4-3-8-21(22,23)12-15/h5-6,10-11,15,24-25H,3-4,7-9,12-13H2,1-2H3
InChIKeyCLPWUTSMMREZIU-UHFFFAOYSA-N
XLogP4.09
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide (CID 154407367) is 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCc3[nH]c(C4CCCC(F)(F)C4)cc3C2)c(C)c1.
What is the InChIKey of 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide?
The InChIKey is CLPWUTSMMREZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2S/c1-14-10-17(29(27,28)24-2)5-6-20(14)26-9-7-18-16(13-26)11-19(25-18)15-4-3-8-21(22,23)12-15/h5-6,10-11,15,24-25H,3-4,7-9,12-13H2,1-2H3.
What are the key properties of 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide?
4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide has a molecular weight of 423.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-difluorocyclohexyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 154407367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).