9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline

C20H16F8N2O2S — CID 134442530

IUPAC9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline
SMILESO=S(=O)(c1ccc(F)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ncc12
InChIInChI=1S/C20H16F8N2O2S/c21-12-2-4-13(5-3-12)33(31,32)17-7-8-29-15(17)6-1-11-9-16(30-10-14(11)17)18(22,19(23,24)25)20(26,27)28/h2-5,9-10,15,29H,1,6-8H2
InChIKeyLTALXNAEDSUNJZ-UHFFFAOYSA-N
MW500.41 g/mol
LogP4.49
Rot. Bonds3

About 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline

9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline (PubChem CID 134442530) has the molecular formula C20H16F8N2O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline.

Molecular Properties

Compound Name9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline
PubChem CID134442530
Molecular FormulaC20H16F8N2O2S
Molecular Weight500.41 g/mol
Exact Mass500.08
IUPAC Name9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline
SMILESO=S(=O)(c1ccc(F)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ncc12
InChIInChI=1S/C20H16F8N2O2S/c21-12-2-4-13(5-3-12)33(31,32)17-7-8-29-15(17)6-1-11-9-16(30-10-14(11)17)18(22,19(23,24)25)20(26,27)28/h2-5,9-10,15,29H,1,6-8H2
InChIKeyLTALXNAEDSUNJZ-UHFFFAOYSA-N
XLogP4.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline with MolForge

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Related Compounds

7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122678673
9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 122669241
7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 145183876
9b-(4-chlorophenyl)sulfonyl-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 122669136
2-[9b-(3-chlorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122678550
1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]ethanamine
CID 134510911
(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 138592499
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122678619
4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
CID 142327888
2-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]acetic acid
CID 138592494
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
CID 122669168
[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134491401

Frequently Asked Questions

What is the IUPAC name of 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline?
The IUPAC name of 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline (CID 134442530) is 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline.
What is the SMILES notation for 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline?
The canonical SMILES for 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline is O=S(=O)(c1ccc(F)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ncc12.
What is the InChIKey of 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline?
The InChIKey is LTALXNAEDSUNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F8N2O2S/c21-12-2-4-13(5-3-12)33(31,32)17-7-8-29-15(17)6-1-11-9-16(30-10-14(11)17)18(22,19(23,24)25)20(26,27)28/h2-5,9-10,15,29H,1,6-8H2.
What are the key properties of 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline?
9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline has a molecular weight of 500.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline is sourced from PubChem (CID 134442530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).