4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide

C23H26FN3O5S — CID 4757213

IUPAC4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccccc1F
InChIInChI=1S/C23H26FN3O5S/c1-25(2)13-14-27-20(17-7-5-6-8-18(17)24)19(22(29)23(27)30)21(28)15-9-11-16(12-10-15)33(31,32)26(3)4/h5-12,19-20H,13-14H2,1-4H3
InChIKeyPEWOWLNCUMCWNE-UHFFFAOYSA-N
MW475.54 g/mol
LogP1.59
Rot. Bonds8

About 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide

4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4757213) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4757213
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Name4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccccc1F
InChIInChI=1S/C23H26FN3O5S/c1-25(2)13-14-27-20(17-7-5-6-8-18(17)24)19(22(29)23(27)30)21(28)15-9-11-16(12-10-15)33(31,32)26(3)4/h5-12,19-20H,13-14H2,1-4H3
InChIKeyPEWOWLNCUMCWNE-UHFFFAOYSA-N
XLogP1.59
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 4757213) is 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccccc1F.
What is the InChIKey of 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PEWOWLNCUMCWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-25(2)13-14-27-20(17-7-5-6-8-18(17)24)19(22(29)23(27)30)21(28)15-9-11-16(12-10-15)33(31,32)26(3)4/h5-12,19-20H,13-14H2,1-4H3.
What are the key properties of 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 475.54 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4757213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).