4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide

C15H23N3O2S — CID 102683477

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CC3CCCNC3C2)cc1
InChIInChI=1S/C15H23N3O2S/c1-17(2)21(19,20)14-7-5-13(6-8-14)18-10-12-4-3-9-16-15(12)11-18/h5-8,12,15-16H,3-4,9-11H2,1-2H3
InChIKeyKVMPOYRAHOECMR-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.13
Rot. Bonds3

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 102683477) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID102683477
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CC3CCCNC3C2)cc1
InChIInChI=1S/C15H23N3O2S/c1-17(2)21(19,20)14-7-5-13(6-8-14)18-10-12-4-3-9-16-15(12)11-18/h5-8,12,15-16H,3-4,9-11H2,1-2H3
InChIKeyKVMPOYRAHOECMR-UHFFFAOYSA-N
XLogP1.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide (CID 102683477) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CC3CCCNC3C2)cc1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is KVMPOYRAHOECMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-17(2)21(19,20)14-7-5-13(6-8-14)18-10-12-4-3-9-16-15(12)11-18/h5-8,12,15-16H,3-4,9-11H2,1-2H3.
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 102683477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).