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

C14H21N3O2S — CID 102683428

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CC3CCCNC3C2)cc1
InChIInChI=1S/C14H21N3O2S/c1-15-20(18,19)13-6-4-12(5-7-13)17-9-11-3-2-8-16-14(11)10-17/h4-7,11,14-16H,2-3,8-10H2,1H3
InChIKeyAZKCIZWJOSZQDG-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.78
Rot. Bonds3

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

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide (PubChem CID 102683428) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide
PubChem CID102683428
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CC3CCCNC3C2)cc1
InChIInChI=1S/C14H21N3O2S/c1-15-20(18,19)13-6-4-12(5-7-13)17-9-11-3-2-8-16-14(11)10-17/h4-7,11,14-16H,2-3,8-10H2,1H3
InChIKeyAZKCIZWJOSZQDG-UHFFFAOYSA-N
XLogP0.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
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-methylbenzenesulfonamide?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide (CID 102683428) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide is CNS(=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-methylbenzenesulfonamide?
The InChIKey is AZKCIZWJOSZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-15-20(18,19)13-6-4-12(5-7-13)17-9-11-3-2-8-16-14(11)10-17/h4-7,11,14-16H,2-3,8-10H2,1H3.
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 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-methylbenzenesulfonamide is sourced from PubChem (CID 102683428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).