4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione

C23H19FN2O5S — CID 123359051

IUPAC4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione
SMILESCN1CC(C(=O)c2cn(S(=O)(=O)c3ccccc3)cc2Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H19FN2O5S/c1-25-13-20(22(28)23(25)29)21(27)19-14-26(32(30,31)18-5-3-2-4-6-18)12-16(19)11-15-7-9-17(24)10-8-15/h2-10,12,14,20H,11,13H2,1H3
InChIKeyVVGBEUBPKYATAK-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.30
Rot. Bonds6

About 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione

4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione (PubChem CID 123359051) has the molecular formula C23H19FN2O5S and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione
PubChem CID123359051
Molecular FormulaC23H19FN2O5S
Molecular Weight454.48 g/mol
Exact Mass454.10
IUPAC Name4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione
SMILESCN1CC(C(=O)c2cn(S(=O)(=O)c3ccccc3)cc2Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H19FN2O5S/c1-25-13-20(22(28)23(25)29)21(27)19-14-26(32(30,31)18-5-3-2-4-6-18)12-16(19)11-15-7-9-17(24)10-8-15/h2-10,12,14,20H,11,13H2,1H3
InChIKeyVVGBEUBPKYATAK-UHFFFAOYSA-N
XLogP2.30
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.30
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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Related Compounds

4-[3-[(4-fluorophenyl)methyl]-5-methylfuran-2-carbonyl]-1-methylpyrrolidine-2,3-dione
CID 91567014
3-[(4-fluorophenyl)methyl]-4-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 175313692
4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione
CID 91209083
4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione
CID 91225273
N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123328566
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175313676
N-[3-(4-fluorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123350539
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-(2-hydroxypentyl)pyrrolidine-2,3-dione
CID 91100619
(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 124817134
1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]imidazolidin-2-one
CID 53083134

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione (CID 123359051) is 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione is CN1CC(C(=O)c2cn(S(=O)(=O)c3ccccc3)cc2Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione?
The InChIKey is VVGBEUBPKYATAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5S/c1-25-13-20(22(28)23(25)29)21(27)19-14-26(32(30,31)18-5-3-2-4-6-18)12-16(19)11-15-7-9-17(24)10-8-15/h2-10,12,14,20H,11,13H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione?
4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione has a molecular weight of 454.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrole-3-carbonyl]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 123359051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).