2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C21H21F3N2O4S — CID 71009094

IUPAC2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1C2CN(S(=O)(=O)c3ccccc3)CC2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4S/c22-21(23,24)14-30-17-8-6-16(7-9-17)26-11-10-15-12-25(13-19(15)20(26)27)31(28,29)18-4-2-1-3-5-18/h1-9,15,19H,10-14H2
InChIKeyQLGSFDRAOBTLSJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.30
Rot. Bonds5

About 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71009094) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71009094
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1C2CN(S(=O)(=O)c3ccccc3)CC2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4S/c22-21(23,24)14-30-17-8-6-16(7-9-17)26-11-10-15-12-25(13-19(15)20(26)27)31(28,29)18-4-2-1-3-5-18/h1-9,15,19H,10-14H2
InChIKeyQLGSFDRAOBTLSJ-UHFFFAOYSA-N
XLogP3.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 163470655
2-(3-methylbutylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009119
(3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009037
(3S,4S)-4-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122104095
8-(benzenesulfonyl)-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59577892
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine
CID 3688878
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766929
5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 3688661
3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 5302056

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71009094) is 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1C2CN(S(=O)(=O)c3ccccc3)CC2CCN1c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is QLGSFDRAOBTLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c22-21(23,24)14-30-17-8-6-16(7-9-17)26-11-10-15-12-25(13-19(15)20(26)27)31(28,29)18-4-2-1-3-5-18/h1-9,15,19H,10-14H2.
What are the key properties of 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 454.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71009094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).