3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione

C16H13FN2O2S — CID 53269701

IUPAC3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione
SMILESNc1ccc(SC2CC(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C16H13FN2O2S/c17-12-3-1-2-4-13(12)19-15(20)9-14(16(19)21)22-11-7-5-10(18)6-8-11/h1-8,14H,9,18H2
InChIKeyKXSVXDDYOYNFRL-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.83
Rot. Bonds3

About 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione

3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 53269701) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID53269701
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione
SMILESNc1ccc(SC2CC(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C16H13FN2O2S/c17-12-3-1-2-4-13(12)19-15(20)9-14(16(19)21)22-11-7-5-10(18)6-8-11/h1-8,14H,9,18H2
InChIKeyKXSVXDDYOYNFRL-UHFFFAOYSA-N
XLogP2.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione (CID 53269701) is 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione is Nc1ccc(SC2CC(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is KXSVXDDYOYNFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-12-3-1-2-4-13(12)19-15(20)9-14(16(19)21)22-11-7-5-10(18)6-8-11/h1-8,14H,9,18H2.
What are the key properties of 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 316.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 53269701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).