(4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide

C9H16F3N3O2S — CID 102681085

IUPAC(4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide
SMILESO=S(=O)(NCC(F)(F)F)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C9H16F3N3O2S/c10-9(11,12)6-14-18(16,17)15-4-7-2-1-3-13-8(7)5-15/h7-8,13-14H,1-6H2/t7-,8+/m0/s1
InChIKeyKERNNNRSLIPOHF-JGVFFNPUSA-N
MW287.31 g/mol
LogP0.07
Rot. Bonds3

About (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide

(4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide (PubChem CID 102681085) has the molecular formula C9H16F3N3O2S and a molecular weight of 287.31 g/mol. Its IUPAC name is (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide.

Molecular Properties

Compound Name(4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide
PubChem CID102681085
Molecular FormulaC9H16F3N3O2S
Molecular Weight287.31 g/mol
Exact Mass287.09
IUPAC Name(4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide
SMILESO=S(=O)(NCC(F)(F)F)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C9H16F3N3O2S/c10-9(11,12)6-14-18(16,17)15-4-7-2-1-3-13-8(7)5-15/h7-8,13-14H,1-6H2/t7-,8+/m0/s1
InChIKeyKERNNNRSLIPOHF-JGVFFNPUSA-N
XLogP0.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide with MolForge

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Related Compounds

(4aS,7aS)-6-(difluoromethylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681173
6-cyclopropylsulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680980
(3S)-3-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide
CID 104978203
(3R)-3-amino-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide
CID 102984427
methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate
CID 102681077
4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]morpholine
CID 102681232
(3aS,6aS)-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 83068246
N-methyl-3-pyrrolidin-2-ylpiperidine-1-sulfonamide
CID 114810564
(4aS,7aS)-6-(2,4,6-trifluorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681109
methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate
CID 102680932
6-(2-ethylsulfonylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682496
3-methyl-4-oxo-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide
CID 114808689

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide?
The IUPAC name of (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide (CID 102681085) is (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide.
What is the SMILES notation for (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide?
The canonical SMILES for (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide is O=S(=O)(NCC(F)(F)F)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide?
The InChIKey is KERNNNRSLIPOHF-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16F3N3O2S/c10-9(11,12)6-14-18(16,17)15-4-7-2-1-3-13-8(7)5-15/h7-8,13-14H,1-6H2/t7-,8+/m0/s1.
What are the key properties of (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide?
(4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide has a molecular weight of 287.31 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-(2,2,2-trifluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-sulfonamide is sourced from PubChem (CID 102681085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).