methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate

C13H15F2NO4S — CID 79834485

IUPACmethyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(NC2CCS(=O)(=O)CC2)c(F)c1F
InChIInChI=1S/C13H15F2NO4S/c1-20-13(17)9-2-3-10(12(15)11(9)14)16-8-4-6-21(18,19)7-5-8/h2-3,8,16H,4-7H2,1H3
InChIKeyZEOKQZBESPZHBM-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.74
Rot. Bonds3

About methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate

methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate (PubChem CID 79834485) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
PubChem CID79834485
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Namemethyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(NC2CCS(=O)(=O)CC2)c(F)c1F
InChIInChI=1S/C13H15F2NO4S/c1-20-13(17)9-2-3-10(12(15)11(9)14)16-8-4-6-21(18,19)7-5-8/h2-3,8,16H,4-7H2,1H3
InChIKeyZEOKQZBESPZHBM-UHFFFAOYSA-N
XLogP1.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate with MolForge

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Related Compounds

methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
CID 61307479
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
CID 63162524
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
CID 43715483
methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate
CID 79837805
methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate
CID 79837709
methyl 2,3-difluoro-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82729164
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate
CID 62000677
methyl 6-[(1,1-dioxothian-4-yl)amino]pyridazine-3-carboxylate
CID 60791668
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 79837986
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate?
The IUPAC name of methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate (CID 79834485) is methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate is COC(=O)c1ccc(NC2CCS(=O)(=O)CC2)c(F)c1F.
What is the InChIKey of methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate?
The InChIKey is ZEOKQZBESPZHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-20-13(17)9-2-3-10(12(15)11(9)14)16-8-4-6-21(18,19)7-5-8/h2-3,8,16H,4-7H2,1H3.
What are the key properties of methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate?
methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate has a molecular weight of 319.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate is sourced from PubChem (CID 79834485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).