2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione

C23H20N2O5S — CID 69432047

IUPAC2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H20N2O5S/c26-18-12-17(13-24-22(27)20-7-3-4-8-21(20)23(24)28)25(14-18)31(29,30)19-10-9-15-5-1-2-6-16(15)11-19/h1-11,17-18,26H,12-14H2/t17-,18+/m0/s1
InChIKeyHAVYUTSUQUSESU-ZWKOTPCHSA-N
MW436.49 g/mol
LogP2.26
Rot. Bonds4

About 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione

2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 69432047) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID69432047
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H20N2O5S/c26-18-12-17(13-24-22(27)20-7-3-4-8-21(20)23(24)28)25(14-18)31(29,30)19-10-9-15-5-1-2-6-16(15)11-19/h1-11,17-18,26H,12-14H2/t17-,18+/m0/s1
InChIKeyHAVYUTSUQUSESU-ZWKOTPCHSA-N
XLogP2.26
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 69432044
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
(1S,4S)-2-naphthalen-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 131855852
(1R,4R)-2-naphthalen-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 58845145
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
3,4-dihydro-1H-isoquinolin-2-yl-[(2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 6591452
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3639253
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 4009717

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione (CID 69432047) is 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is HAVYUTSUQUSESU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-18-12-17(13-24-22(27)20-7-3-4-8-21(20)23(24)28)25(14-18)31(29,30)19-10-9-15-5-1-2-6-16(15)11-19/h1-11,17-18,26H,12-14H2/t17-,18+/m0/s1.
What are the key properties of 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione?
2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 436.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 69432047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).