(3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione

C19H18F2N2O3S — CID 2242272

IUPAC(3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N[C@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C19H18F2N2O3S/c1-2-26-14-7-3-12(4-8-14)22-16-11-17(24)23(18(16)25)13-5-9-15(10-6-13)27-19(20)21/h3-10,16,19,22H,2,11H2,1H3/t16-/m0/s1
InChIKeyJUKWRUZYCUUKEJ-INIZCTEOSA-N
MW392.43 g/mol
LogP4.14
Rot. Bonds7

About (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione

(3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione (PubChem CID 2242272) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
PubChem CID2242272
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N[C@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C19H18F2N2O3S/c1-2-26-14-7-3-12(4-8-14)22-16-11-17(24)23(18(16)25)13-5-9-15(10-6-13)27-19(20)21/h3-10,16,19,22H,2,11H2,1H3/t16-/m0/s1
InChIKeyJUKWRUZYCUUKEJ-INIZCTEOSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 3367041
(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 51659053
1-(3,4-dichlorophenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 2877269
1-(4-ethoxyphenyl)-3-(3-fluoroanilino)pyrrolidine-2,5-dione
CID 43844693
(3R)-3-(4-methylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7025063
(3R)-3-(4-ethylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7928162
3-(butan-2-ylamino)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 71669987
(3R)-1-(2-chlorophenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 51860269
1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 3401252
(3R)-1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 2397103
(3S)-3-(2,3-dichloroanilino)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 51860190
(3R)-3-(2,3-dichloroanilino)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 98188196

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione (CID 2242272) is (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione is CCOc1ccc(N[C@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)cc1.
What is the InChIKey of (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione?
The InChIKey is JUKWRUZYCUUKEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c1-2-26-14-7-3-12(4-8-14)22-16-11-17(24)23(18(16)25)13-5-9-15(10-6-13)27-19(20)21/h3-10,16,19,22H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione?
(3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione has a molecular weight of 392.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 2242272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).