1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone

C20H23NO5S — CID 110223417

IUPAC1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC3CCCC(O)(c4ccco4)C3C2)cc1
InChIInChI=1S/C20H23NO5S/c1-14(22)15-6-8-17(9-7-15)27(24,25)21-12-16-4-2-10-20(23,18(16)13-21)19-5-3-11-26-19/h3,5-9,11,16,18,23H,2,4,10,12-13H2,1H3
InChIKeyNRGCJQTZBXTOPU-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.79
Rot. Bonds4

About 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone

1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone (PubChem CID 110223417) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone
PubChem CID110223417
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC3CCCC(O)(c4ccco4)C3C2)cc1
InChIInChI=1S/C20H23NO5S/c1-14(22)15-6-8-17(9-7-15)27(24,25)21-12-16-4-2-10-20(23,18(16)13-21)19-5-3-11-26-19/h3,5-9,11,16,18,23H,2,4,10,12-13H2,1H3
InChIKeyNRGCJQTZBXTOPU-UHFFFAOYSA-N
XLogP2.79
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[(3aR,7R,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 124798107
N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 124798108
N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 93239022
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 110223332
(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 124796759
1-[4-(3-cyclohexylsulfonylazetidin-1-yl)sulfonylphenyl]ethanone
CID 90594011
1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
CID 124856123
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone (CID 110223417) is 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CC3CCCC(O)(c4ccco4)C3C2)cc1.
What is the InChIKey of 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone?
The InChIKey is NRGCJQTZBXTOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14(22)15-6-8-17(9-7-15)27(24,25)21-12-16-4-2-10-20(23,18(16)13-21)19-5-3-11-26-19/h3,5-9,11,16,18,23H,2,4,10,12-13H2,1H3.
What are the key properties of 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone?
1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone has a molecular weight of 389.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 110223417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).