1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione

C27H33N3O6S — CID 91897851

IUPAC1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1
InChIInChI=1S/C27H33N3O6S/c1-3-28(4-2)14-15-30-24(20-8-6-5-7-9-20)23(26(32)27(30)33)25(31)21-10-12-22(13-11-21)37(34,35)29-16-18-36-19-17-29/h5-13,23-24H,3-4,14-19H2,1-2H3
InChIKeyYXMOBZNFFHGTCM-UHFFFAOYSA-N
MW527.64 g/mol
LogP2.00
Rot. Bonds10

About 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione

1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 91897851) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID91897851
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1
InChIInChI=1S/C27H33N3O6S/c1-3-28(4-2)14-15-30-24(20-8-6-5-7-9-20)23(26(32)27(30)33)25(31)21-10-12-22(13-11-21)37(34,35)29-16-18-36-19-17-29/h5-13,23-24H,3-4,14-19H2,1-2H3
InChIKeyYXMOBZNFFHGTCM-UHFFFAOYSA-N
XLogP2.00
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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
(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
CID 93473634
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-(benzenesulfonyl)morpholine;ethane
CID 143200179
1-[2-(diethylamino)ethyl]-4-(4-methoxy-2-methylbenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4757790
4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 4757227
[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 52535688
N,N-diethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 631492
(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98381126
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
(4-morpholin-4-ylsulfonylphenyl)-[2-(1-phenylpropyl)pyrrolidin-1-yl]methanone
CID 56800413

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione (CID 91897851) is 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is YXMOBZNFFHGTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-3-28(4-2)14-15-30-24(20-8-6-5-7-9-20)23(26(32)27(30)33)25(31)21-10-12-22(13-11-21)37(34,35)29-16-18-36-19-17-29/h5-13,23-24H,3-4,14-19H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione?
1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 527.64 g/mol, XLogP of 2.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 91897851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).