(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C18H12F6N2O2S — CID 6977361

IUPAC(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESNc1ccccc1S[C@H]1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12F6N2O2S/c19-17(20,21)9-5-10(18(22,23)24)7-11(6-9)26-15(27)8-14(16(26)28)29-13-4-2-1-3-12(13)25/h1-7,14H,8,25H2/t14-/m0/s1
InChIKeyCQPHZIRFIUVBQS-AWEZNQCLSA-N
MW434.36 g/mol
LogP4.73
Rot. Bonds3

About (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 6977361) has the molecular formula C18H12F6N2O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID6977361
Molecular FormulaC18H12F6N2O2S
Molecular Weight434.36 g/mol
Exact Mass434.05
IUPAC Name(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESNc1ccccc1S[C@H]1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12F6N2O2S/c19-17(20,21)9-5-10(18(22,23)24)7-11(6-9)26-15(27)8-14(16(26)28)29-13-4-2-1-3-12(13)25/h1-7,14H,8,25H2/t14-/m0/s1
InChIKeyCQPHZIRFIUVBQS-AWEZNQCLSA-N
XLogP4.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-aminophenyl)sulfanyl-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6977488
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
(3R)-3-(2-aminophenyl)sulfanyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 6977555
(3R)-3-(2-aminophenyl)sulfanyl-1-(2,3,4-trifluorophenyl)pyrrolidine-2,5-dione
CID 6977579
1-(2-acetylphenyl)-3-(2-aminophenyl)sulfanylpyrrolidine-2,5-dione
CID 2732593
3-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 5263445
3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 14956141
(3S)-3-(2-aminophenyl)sulfanyl-1-(2-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 98541204
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638485
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2374368

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 6977361) is (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is Nc1ccccc1S[C@H]1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is CQPHZIRFIUVBQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12F6N2O2S/c19-17(20,21)9-5-10(18(22,23)24)7-11(6-9)26-15(27)8-14(16(26)28)29-13-4-2-1-3-12(13)25/h1-7,14H,8,25H2/t14-/m0/s1.
What are the key properties of (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 434.36 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6977361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).