(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C28H35N3O6S — CID 93473875

IUPAC(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H35N3O6S/c1-4-29(5-2)14-15-31-25(21-8-6-20(3)7-9-21)24(27(33)28(31)34)26(32)22-10-12-23(13-11-22)38(35,36)30-16-18-37-19-17-30/h6-13,25,32H,4-5,14-19H2,1-3H3/t25-/m0/s1
InChIKeyIUDOBAPZKKBPMT-VWLOTQADSA-N
MW541.67 g/mol
LogP2.78
Rot. Bonds9

About (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 93473875) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID93473875
Molecular FormulaC28H35N3O6S
Molecular Weight541.67 g/mol
Exact Mass541.22
IUPAC Name(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H35N3O6S/c1-4-29(5-2)14-15-31-25(21-8-6-20(3)7-9-21)24(27(33)28(31)34)26(32)22-10-12-23(13-11-22)38(35,36)30-16-18-37-19-17-30/h6-13,25,32H,4-5,14-19H2,1-3H3/t25-/m0/s1
InChIKeyIUDOBAPZKKBPMT-VWLOTQADSA-N
XLogP2.78
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 52.78
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

(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
CID 93473634
(5R)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6996035
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1016131
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41060186
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
5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3850529
(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 41030847
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1331978
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5436479
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2907722
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 93473875) is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is IUDOBAPZKKBPMT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-4-29(5-2)14-15-31-25(21-8-6-20(3)7-9-21)24(27(33)28(31)34)26(32)22-10-12-23(13-11-22)38(35,36)30-16-18-37-19-17-30/h6-13,25,32H,4-5,14-19H2,1-3H3/t25-/m0/s1.
What are the key properties of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 541.67 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 93473875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).