N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide

C24H27FN2O6S — CID 98349469

IUPACN,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN2O6S/c1-4-26(5-2)34(31,32)19-12-8-17(9-13-19)22(28)20-21(16-6-10-18(25)11-7-16)27(14-15-33-3)24(30)23(20)29/h6-13,21,28H,4-5,14-15H2,1-3H3/b22-20+/t21-/m1/s1
InChIKeyKRMQDFQMHFXXGS-JBCNATCCSA-N
MW490.55 g/mol
LogP2.92
Rot. Bonds9

About N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide

N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide (PubChem CID 98349469) has the molecular formula C24H27FN2O6S and a molecular weight of 490.55 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
PubChem CID98349469
Molecular FormulaC24H27FN2O6S
Molecular Weight490.55 g/mol
Exact Mass490.16
IUPAC NameN,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN2O6S/c1-4-26(5-2)34(31,32)19-12-8-17(9-13-19)22(28)20-21(16-6-10-18(25)11-7-16)27(14-15-33-3)24(30)23(20)29/h6-13,21,28H,4-5,14-15H2,1-3H3/b22-20+/t21-/m1/s1
InChIKeyKRMQDFQMHFXXGS-JBCNATCCSA-N
XLogP2.92
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N,N-diethyl-4-[hydroxy-[(2R)-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 27532142
N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 41029982
4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98382719
N,N-diethyl-4-[(E)-hydroxy-[(2S)-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 98367643
N,N-diethyl-4-[hydroxy-[2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 2923610
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065493
N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 45148593
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108615551
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98323298
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7410756
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632109
4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41039788

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide (CID 98349469) is N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide?
The InChIKey is KRMQDFQMHFXXGS-JBCNATCCSA-N. The full InChI is InChI=1S/C24H27FN2O6S/c1-4-26(5-2)34(31,32)19-12-8-17(9-13-19)22(28)20-21(16-6-10-18(25)11-7-16)27(14-15-33-3)24(30)23(20)29/h6-13,21,28H,4-5,14-15H2,1-3H3/b22-20+/t21-/m1/s1.
What are the key properties of N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide?
N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-[(2R)-2-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide is sourced from PubChem (CID 98349469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).