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

C27H32ClN3O6S — CID 93473634

IUPAC(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O6S/c1-3-29(4-2)13-14-31-24(19-5-9-21(28)10-6-19)23(26(33)27(31)34)25(32)20-7-11-22(12-8-20)38(35,36)30-15-17-37-18-16-30/h5-12,24,32H,3-4,13-18H2,1-2H3/t24-/m0/s1
InChIKeyZWDHONPZBLTILM-DEOSSOPVSA-N
MW562.09 g/mol
LogP3.12
Rot. Bonds9

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

(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 93473634) has the molecular formula C27H32ClN3O6S and a molecular weight of 562.09 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID93473634
Molecular FormulaC27H32ClN3O6S
Molecular Weight562.09 g/mol
Exact Mass561.17
IUPAC Name(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O6S/c1-3-29(4-2)13-14-31-24(19-5-9-21(28)10-6-19)23(26(33)27(31)34)25(32)20-7-11-22(12-8-20)38(35,36)30-15-17-37-18-16-30/h5-12,24,32H,3-4,13-18H2,1-2H3/t24-/m0/s1
InChIKeyZWDHONPZBLTILM-DEOSSOPVSA-N
XLogP3.12
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.09
LogP ≤ 53.12
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)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 93473875
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5456203
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 126478091
5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2926487
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6998238
(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98381126
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41060186
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18812013
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
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2907722
(5R)-5-(4-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 28821675

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione (CID 93473634) is (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZWDHONPZBLTILM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32ClN3O6S/c1-3-29(4-2)13-14-31-24(19-5-9-21(28)10-6-19)23(26(33)27(31)34)25(32)20-7-11-22(12-8-20)38(35,36)30-15-17-37-18-16-30/h5-12,24,32H,3-4,13-18H2,1-2H3/t24-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 562.09 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 93473634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).