5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide

C13H17FN2O3S — CID 61112675

IUPAC5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
SMILESCCN(C(=O)c1cc(N)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)11-7-9(15)3-4-12(11)14/h3-4,7,10H,2,5-6,8,15H2,1H3
InChIKeyAMHOHYLVTJPDGK-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.06
Rot. Bonds3

About 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide

5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide (PubChem CID 61112675) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
PubChem CID61112675
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
SMILESCCN(C(=O)c1cc(N)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)11-7-9(15)3-4-12(11)14/h3-4,7,10H,2,5-6,8,15H2,1H3
InChIKeyAMHOHYLVTJPDGK-UHFFFAOYSA-N
XLogP1.06
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 55377218
2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 115540234
5-amino-N-cyclopropyl-2-fluoro-N-(2-methylpropyl)benzamide
CID 61104994
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-methyl-5-methylsulfonylbenzamide
CID 8834152
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55607998
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 106591044

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide?
The IUPAC name of 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide (CID 61112675) is 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide.
What is the SMILES notation for 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide?
The canonical SMILES for 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide is CCN(C(=O)c1cc(N)ccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide?
The InChIKey is AMHOHYLVTJPDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)11-7-9(15)3-4-12(11)14/h3-4,7,10H,2,5-6,8,15H2,1H3.
What are the key properties of 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide?
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide has a molecular weight of 300.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide is sourced from PubChem (CID 61112675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).