1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one

C13H17FN2O3S — CID 166514301

IUPAC1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one
SMILESCCS(=O)(=O)C1(F)CCN(Cc2ccccc2N)C1=O
InChIInChI=1S/C13H17FN2O3S/c1-2-20(18,19)13(14)7-8-16(12(13)17)9-10-5-3-4-6-11(10)15/h3-6H,2,7-9,15H2,1H3
InChIKeyMLIZOOHLQVYEQX-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.10
Rot. Bonds4

About 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one

1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one (PubChem CID 166514301) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one
PubChem CID166514301
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one
SMILESCCS(=O)(=O)C1(F)CCN(Cc2ccccc2N)C1=O
InChIInChI=1S/C13H17FN2O3S/c1-2-20(18,19)13(14)7-8-16(12(13)17)9-10-5-3-4-6-11(10)15/h3-6H,2,7-9,15H2,1H3
InChIKeyMLIZOOHLQVYEQX-UHFFFAOYSA-N
XLogP1.10
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.10
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-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one?
The IUPAC name of 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one (CID 166514301) is 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one.
What is the SMILES notation for 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one?
The canonical SMILES for 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one is CCS(=O)(=O)C1(F)CCN(Cc2ccccc2N)C1=O.
What is the InChIKey of 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one?
The InChIKey is MLIZOOHLQVYEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-2-20(18,19)13(14)7-8-16(12(13)17)9-10-5-3-4-6-11(10)15/h3-6H,2,7-9,15H2,1H3.
What are the key properties of 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one?
1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one has a molecular weight of 300.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-aminophenyl)methyl]-3-ethylsulfonyl-3-fluoropyrrolidin-2-one is sourced from PubChem (CID 166514301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).