2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine

C15H15F2N3O8S2 — CID 142006813

IUPAC2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine
SMILESCN.O=c1c2cc3c(=O)n(CCS(=O)(=O)F)c(=O)c3cc2c(=O)n1CCS(=O)(=O)F
InChIInChI=1S/C14H10F2N2O8S2.CH5N/c15-27(23,24)3-1-17-11(19)7-5-9-10(6-8(7)12(17)20)14(22)18(13(9)21)2-4-28(16,25)26;1-2/h5-6H,1-4H2;2H2,1H3
InChIKeyPCFNAPYUWFPAAP-UHFFFAOYSA-N
MW467.43 g/mol
LogP-1.91
Rot. Bonds6

About 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine

2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine (PubChem CID 142006813) has the molecular formula C15H15F2N3O8S2 and a molecular weight of 467.43 g/mol. Its IUPAC name is 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine.

Molecular Properties

Compound Name2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine
PubChem CID142006813
Molecular FormulaC15H15F2N3O8S2
Molecular Weight467.43 g/mol
Exact Mass467.03
IUPAC Name2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine
SMILESCN.O=c1c2cc3c(=O)n(CCS(=O)(=O)F)c(=O)c3cc2c(=O)n1CCS(=O)(=O)F
InChIInChI=1S/C14H10F2N2O8S2.CH5N/c15-27(23,24)3-1-17-11(19)7-5-9-10(6-8(7)12(17)20)14(22)18(13(9)21)2-4-28(16,25)26;1-2/h5-6H,1-4H2;2H2,1H3
InChIKeyPCFNAPYUWFPAAP-UHFFFAOYSA-N
XLogP-1.91
TPSA172.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine with MolForge

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Related Compounds

2-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 16283461
Hexahydrotetraoxobenzo(1,2-C:4,5-C')dipyyrole-2,6-bis(ethanesulfonyl fluoride)
CID 3565578
2,6-Dimethyl-1H,2H,3H,5H,6H,7H-pyrrolo[3,4-F]isoindole-1,3,5,7-tetrone
CID 2729631
2-benzyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 31941901
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonyl fluoride
CID 3095827
[1,3,5,7-Tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate
CID 87733871
2-(1,3-dioxoisoindolin-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 90424581
2-(1,3-dioxoisoindol-2-yl)-N-(2-fluorobutyl)ethanesulfonamide
CID 123528249
2-methyl-6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360459
2-[6-(2-Methylsulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]ethanesulfonyl fluoride
CID 141994700
2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride;2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 161232260
6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379257

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine?
The IUPAC name of 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine (CID 142006813) is 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine.
What is the SMILES notation for 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine?
The canonical SMILES for 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine is CN.O=c1c2cc3c(=O)n(CCS(=O)(=O)F)c(=O)c3cc2c(=O)n1CCS(=O)(=O)F.
What is the InChIKey of 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine?
The InChIKey is PCFNAPYUWFPAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O8S2.CH5N/c15-27(23,24)3-1-17-11(19)7-5-9-10(6-8(7)12(17)20)14(22)18(13(9)21)2-4-28(16,25)26;1-2/h5-6H,1-4H2;2H2,1H3.
What are the key properties of 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine?
2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine has a molecular weight of 467.43 g/mol, XLogP of -1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine is sourced from PubChem (CID 142006813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).