2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide

C12H15FN2O3S — CID 63110270

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O3S/c1-15(9-4-5-19(17,18)7-9)12(16)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,14H2,1H3
InChIKeyJGAVXLCIOUHJDQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.67
Rot. Bonds2

About 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide

2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide (PubChem CID 63110270) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
PubChem CID63110270
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O3S/c1-15(9-4-5-19(17,18)7-9)12(16)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,14H2,1H3
InChIKeyJGAVXLCIOUHJDQ-UHFFFAOYSA-N
XLogP0.67
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.67
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

2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 63110320
2-amino-N-cyclohexyl-4-fluoro-N-methylbenzamide
CID 62072600
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide
CID 79773509
5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide
CID 103295992
5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 61102706
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
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
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 43648484
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380416
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide (CID 63110270) is 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide?
The InChIKey is JGAVXLCIOUHJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-15(9-4-5-19(17,18)7-9)12(16)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,14H2,1H3.
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide has a molecular weight of 286.33 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 63110270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).