3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione

C17H16N2O2S — CID 3146057

IUPAC3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione
SMILESNc1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H16N2O2S/c18-13-8-4-5-9-14(13)22-15-10-16(20)19(17(15)21)11-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2
InChIKeyGLMIUBIHXDVCBI-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.69
Rot. Bonds4

About 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione

3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione (PubChem CID 3146057) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione
PubChem CID3146057
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione
SMILESNc1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H16N2O2S/c18-13-8-4-5-9-14(13)22-15-10-16(20)19(17(15)21)11-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2
InChIKeyGLMIUBIHXDVCBI-UHFFFAOYSA-N
XLogP2.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.69
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-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione (CID 3146057) is 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione is Nc1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione?
The InChIKey is GLMIUBIHXDVCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c18-13-8-4-5-9-14(13)22-15-10-16(20)19(17(15)21)11-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione?
3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione has a molecular weight of 312.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-benzylpyrrolidine-2,5-dione is sourced from PubChem (CID 3146057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).