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

C15H23N3O2S — CID 102683641

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccccc1N1CC2CCCNC2C1
InChIInChI=1S/C15H23N3O2S/c1-2-17-21(19,20)15-8-4-3-7-14(15)18-10-12-6-5-9-16-13(12)11-18/h3-4,7-8,12-13,16-17H,2,5-6,9-11H2,1H3
InChIKeyBNDZTFURZZSISN-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.17
Rot. Bonds4

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

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide (PubChem CID 102683641) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide
PubChem CID102683641
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccccc1N1CC2CCCNC2C1
InChIInChI=1S/C15H23N3O2S/c1-2-17-21(19,20)15-8-4-3-7-14(15)18-10-12-6-5-9-16-13(12)11-18/h3-4,7-8,12-13,16-17H,2,5-6,9-11H2,1H3
InChIKeyBNDZTFURZZSISN-UHFFFAOYSA-N
XLogP1.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide with MolForge

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Related Compounds

2-(3-aminoazetidin-1-yl)-N-ethylbenzenesulfonamide
CID 63760577
2-[(3R)-3-aminopiperidin-1-yl]-N-ethylbenzenesulfonamide
CID 102986774
6-naphthalen-1-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66770986
(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683941
N-ethyl-2-[4-(hydroxymethyl)piperidin-1-yl]benzenesulfonamide
CID 61146535
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide
CID 102683428
N-ethyl-2-[(2-methylpiperidin-3-yl)amino]benzenesulfonamide
CID 114695395
6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908
(4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681105
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylbenzenesulfonamide
CID 102683870
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide
CID 102683477

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide (CID 102683641) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccccc1N1CC2CCCNC2C1.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide?
The InChIKey is BNDZTFURZZSISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-2-17-21(19,20)15-8-4-3-7-14(15)18-10-12-6-5-9-16-13(12)11-18/h3-4,7-8,12-13,16-17H,2,5-6,9-11H2,1H3.
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 102683641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).