3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide

C13H17FN2O3S — CID 61112481

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
SMILESCCN(C(=O)c1ccc(F)c(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)9-3-4-11(14)12(15)7-9/h3-4,7,10H,2,5-6,8,15H2,1H3
InChIKeyWPSBNKFHVLXBTO-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.06
Rot. Bonds3

About 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide

3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide (PubChem CID 61112481) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
PubChem CID61112481
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
SMILESCCN(C(=O)c1ccc(F)c(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)9-3-4-11(14)12(15)7-9/h3-4,7,10H,2,5-6,8,15H2,1H3
InChIKeyWPSBNKFHVLXBTO-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

5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
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
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 62680785
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1H-indole-5-carboxamide
CID 60939133
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948953
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
CID 110697481
3-(diethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-methylbenzamide
CID 97028486

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide (CID 61112481) is 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide is CCN(C(=O)c1ccc(F)c(N)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide?
The InChIKey is WPSBNKFHVLXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)9-3-4-11(14)12(15)7-9/h3-4,7,10H,2,5-6,8,15H2,1H3.
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-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 3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide is sourced from PubChem (CID 61112481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).