5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide

C13H17FN2O3S — CID 103295992

IUPAC5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide
SMILESCc1cc(N)cc(C(=O)N(C)C2CCS(=O)(=O)C2)c1F
InChIInChI=1S/C13H17FN2O3S/c1-8-5-9(15)6-11(12(8)14)13(17)16(2)10-3-4-20(18,19)7-10/h5-6,10H,3-4,7,15H2,1-2H3
InChIKeyLLAIKEZMDCGOSY-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.98
Rot. Bonds2

About 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide

5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide (PubChem CID 103295992) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide.

Molecular Properties

Compound Name5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide
PubChem CID103295992
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide
SMILESCc1cc(N)cc(C(=O)N(C)C2CCS(=O)(=O)C2)c1F
InChIInChI=1S/C13H17FN2O3S/c1-8-5-9(15)6-11(12(8)14)13(17)16(2)10-3-4-20(18,19)7-10/h5-6,10H,3-4,7,15H2,1-2H3
InChIKeyLLAIKEZMDCGOSY-UHFFFAOYSA-N
XLogP0.98
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-fluoro-N,3-dimethyl-N-(4-methylcyclohexyl)benzamide
CID 103296058
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 61102706
5-amino-2-fluoro-N-(2-hydroxycyclohexyl)-N,3-dimethylbenzamide
CID 103296931
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380416
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethylfuran-3-carboxamide
CID 43053942
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide
CID 79773509
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide?
The IUPAC name of 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide (CID 103295992) is 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide.
What is the SMILES notation for 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide?
The canonical SMILES for 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide is Cc1cc(N)cc(C(=O)N(C)C2CCS(=O)(=O)C2)c1F.
What is the InChIKey of 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide?
The InChIKey is LLAIKEZMDCGOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-8-5-9(15)6-11(12(8)14)13(17)16(2)10-3-4-20(18,19)7-10/h5-6,10H,3-4,7,15H2,1-2H3.
What are the key properties of 5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide?
5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide has a molecular weight of 300.36 g/mol, XLogP of 0.98, 2 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)-2-fluoro-N,3-dimethylbenzamide is sourced from PubChem (CID 103295992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).