1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one

C12H13ClN2O2S — CID 79134547

IUPAC1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one
SMILESNc1ccc(Cl)c(SCC(=O)N2CCCC2=O)c1
InChIInChI=1S/C12H13ClN2O2S/c13-9-4-3-8(14)6-10(9)18-7-12(17)15-5-1-2-11(15)16/h3-4,6H,1-2,5,7,14H2
InChIKeyUTDSYIOFTNJRLU-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.16
Rot. Bonds3

About 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one

1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one (PubChem CID 79134547) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one
PubChem CID79134547
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one
SMILESNc1ccc(Cl)c(SCC(=O)N2CCCC2=O)c1
InChIInChI=1S/C12H13ClN2O2S/c13-9-4-3-8(14)6-10(9)18-7-12(17)15-5-1-2-11(15)16/h3-4,6H,1-2,5,7,14H2
InChIKeyUTDSYIOFTNJRLU-UHFFFAOYSA-N
XLogP2.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one (CID 79134547) is 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one is Nc1ccc(Cl)c(SCC(=O)N2CCCC2=O)c1.
What is the InChIKey of 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one?
The InChIKey is UTDSYIOFTNJRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-9-4-3-8(14)6-10(9)18-7-12(17)15-5-1-2-11(15)16/h3-4,6H,1-2,5,7,14H2.
What are the key properties of 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one?
1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one has a molecular weight of 284.77 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-amino-2-chlorophenyl)sulfanylacetyl]pyrrolidin-2-one is sourced from PubChem (CID 79134547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).