6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H19FN2O2S — CID 102680979

IUPAC6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CC2CCCNC2C1
InChIInChI=1S/C14H19FN2O2S/c1-10-7-12(15)4-5-14(10)20(18,19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16H,2-3,6,8-9H2,1H3
InChIKeyGABCVVXZRXGHDE-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.51
Rot. Bonds2

About 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102680979) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102680979
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CC2CCCNC2C1
InChIInChI=1S/C14H19FN2O2S/c1-10-7-12(15)4-5-14(10)20(18,19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16H,2-3,6,8-9H2,1H3
InChIKeyGABCVVXZRXGHDE-UHFFFAOYSA-N
XLogP1.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681242
(4aS,7aS)-6-(2,4,6-trifluorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681109
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-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
1-(2-chloro-4-fluorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714306
6-[(5-fluoro-3-pyridinyl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680929
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
1-(4-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132278
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
CID 102680906

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102680979) is 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1cc(F)ccc1S(=O)(=O)N1CC2CCCNC2C1.
What is the InChIKey of 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is GABCVVXZRXGHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-10-7-12(15)4-5-14(10)20(18,19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16H,2-3,6,8-9H2,1H3.
What are the key properties of 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 298.38 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102680979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).