5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide

C11H12F2N2O3S — CID 61090998

IUPAC5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide
SMILESNc1cc(C(=O)NC2CCS(=O)(=O)C2)c(F)cc1F
InChIInChI=1S/C11H12F2N2O3S/c12-8-4-9(13)10(14)3-7(8)11(16)15-6-1-2-19(17,18)5-6/h3-4,6H,1-2,5,14H2,(H,15,16)
InChIKeyMXMCLMDPBRQGFE-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.46
Rot. Bonds2

About 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide

5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide (PubChem CID 61090998) has the molecular formula C11H12F2N2O3S and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide
PubChem CID61090998
Molecular FormulaC11H12F2N2O3S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide
SMILESNc1cc(C(=O)NC2CCS(=O)(=O)C2)c(F)cc1F
InChIInChI=1S/C11H12F2N2O3S/c12-8-4-9(13)10(14)3-7(8)11(16)15-6-1-2-19(17,18)5-6/h3-4,6H,1-2,5,14H2,(H,15,16)
InChIKeyMXMCLMDPBRQGFE-UHFFFAOYSA-N
XLogP0.46
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide 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-N-cyclopentyl-2,4-difluorobenzamide
CID 61091643
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
CID 102704893
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 79772868
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-hydroxybenzamide
CID 43176547
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
CID 63917121

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide?
The IUPAC name of 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide (CID 61090998) is 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide.
What is the SMILES notation for 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide?
The canonical SMILES for 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide is Nc1cc(C(=O)NC2CCS(=O)(=O)C2)c(F)cc1F.
What is the InChIKey of 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide?
The InChIKey is MXMCLMDPBRQGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3S/c12-8-4-9(13)10(14)3-7(8)11(16)15-6-1-2-19(17,18)5-6/h3-4,6H,1-2,5,14H2,(H,15,16).
What are the key properties of 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide?
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide has a molecular weight of 290.29 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 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)-2,4-difluorobenzamide is sourced from PubChem (CID 61090998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).