(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C24H25FN2O7S — CID 41060186

IUPAC(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O7S/c1-33-13-12-27-21(16-2-6-18(25)7-3-16)20(23(29)24(27)30)22(28)17-4-8-19(9-5-17)35(31,32)26-10-14-34-15-11-26/h2-9,21,28H,10-15H2,1H3/t21-/m0/s1
InChIKeyCHQBSLFHJFMPGK-NRFANRHFSA-N
MW504.54 g/mol
LogP1.91
Rot. Bonds7

About (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 41060186) has the molecular formula C24H25FN2O7S and a molecular weight of 504.54 g/mol. Its IUPAC name is (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID41060186
Molecular FormulaC24H25FN2O7S
Molecular Weight504.54 g/mol
Exact Mass504.14
IUPAC Name(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O7S/c1-33-13-12-27-21(16-2-6-18(25)7-3-16)20(23(29)24(27)30)22(28)17-4-8-19(9-5-17)35(31,32)26-10-14-34-15-11-26/h2-9,21,28H,10-15H2,1H3/t21-/m0/s1
InChIKeyCHQBSLFHJFMPGK-NRFANRHFSA-N
XLogP1.91
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 4316040
(4E)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6067165
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41034869
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 93472798
(4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98382146
(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98381126
4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 2923435
(4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98381071
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065493
(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6222669
N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
CID 98349469
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632109

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 41060186) is (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is CHQBSLFHJFMPGK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25FN2O7S/c1-33-13-12-27-21(16-2-6-18(25)7-3-16)20(23(29)24(27)30)22(28)17-4-8-19(9-5-17)35(31,32)26-10-14-34-15-11-26/h2-9,21,28H,10-15H2,1H3/t21-/m0/s1.
What are the key properties of (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 504.54 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41060186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).