1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione

C22H13Cl3FNO2S — CID 123949264

IUPAC1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2F)C(c2ccc(Cl)cc2)C1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl3FNO2S/c23-13-6-4-12(5-7-13)19-21(30-15-10-8-14(24)9-11-15)20(28)22(29)27(19)17-3-1-2-16(25)18(17)26/h1-11,19,21H
InChIKeyUNWFNHULPJMOSK-UHFFFAOYSA-N
MW480.78 g/mol
LogP6.60
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione

1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione (PubChem CID 123949264) has the molecular formula C22H13Cl3FNO2S and a molecular weight of 480.78 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione
PubChem CID123949264
Molecular FormulaC22H13Cl3FNO2S
Molecular Weight480.78 g/mol
Exact Mass478.97
IUPAC Name1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2F)C(c2ccc(Cl)cc2)C1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl3FNO2S/c23-13-6-4-12(5-7-13)19-21(30-15-10-8-14(24)9-11-15)20(28)22(29)27(19)17-3-1-2-16(25)18(17)26/h1-11,19,21H
InChIKeyUNWFNHULPJMOSK-UHFFFAOYSA-N
XLogP6.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 124680315
4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 123798059
1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione
CID 123153545
1-(3-chloro-2-fluorophenyl)piperidin-4-one
CID 28969216
4-(3-chloro-2-fluorophenyl)morpholine-2,6-dione
CID 63779224
(3S,4S)-1-benzyl-3,4-bis[(4-chlorophenyl)sulfanyl]pyrrolidine-2,5-dione
CID 98150978
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,3-dihydropyridin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 123448426
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-3-propan-2-yl-2-(2H-tetrazol-5-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585786
4-(3-aminobenzoyl)-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 123294023
2-[(2R,3S)-2-(4-chlorophenyl)-4,5-dioxo-1-phenylpyrrolidin-3-yl]acetic acid
CID 7408960
(3R,3aR,6aR)-5-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98352384
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 21235101

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione (CID 123949264) is 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Cl)c2F)C(c2ccc(Cl)cc2)C1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione?
The InChIKey is UNWFNHULPJMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3FNO2S/c23-13-6-4-12(5-7-13)19-21(30-15-10-8-14(24)9-11-15)20(28)22(29)27(19)17-3-1-2-16(25)18(17)26/h1-11,19,21H.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione?
1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione has a molecular weight of 480.78 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-4-(4-chlorophenyl)sulfanylpyrrolidine-2,3-dione is sourced from PubChem (CID 123949264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).