2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid

C12H15FN2O4S — CID 83215739

IUPAC2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
SMILESCN(c1ccc(F)c(N)c1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O4S/c1-15(7-4-5-20(18,19)6-7)9-3-2-8(13)11(14)10(9)12(16)17/h2-3,7H,4-6,14H2,1H3,(H,16,17)
InChIKeyHGVRYLYRNWLNLU-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.73
Rot. Bonds3

About 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid

2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid (PubChem CID 83215739) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
PubChem CID83215739
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
SMILESCN(c1ccc(F)c(N)c1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O4S/c1-15(7-4-5-20(18,19)6-7)9-3-2-8(13)11(14)10(9)12(16)17/h2-3,7H,4-6,14H2,1H3,(H,16,17)
InChIKeyHGVRYLYRNWLNLU-UHFFFAOYSA-N
XLogP0.73
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
CID 43648808
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide
CID 79773509
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81053764
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 78935007
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735561
4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
CID 81232650
1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63599419

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid (CID 83215739) is 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid is CN(c1ccc(F)c(N)c1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid?
The InChIKey is HGVRYLYRNWLNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-15(7-4-5-20(18,19)6-7)9-3-2-8(13)11(14)10(9)12(16)17/h2-3,7H,4-6,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid?
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 83215739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).