2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide

C12H15FN2O3S — CID 81041232

IUPAC2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
SMILESNc1ccc(F)cc1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C12H15FN2O3S/c13-8-3-4-11(14)10(6-8)12(16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeyRSFQBDYBUJOXAR-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.71
Rot. Bonds3

About 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide (PubChem CID 81041232) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
PubChem CID81041232
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
SMILESNc1ccc(F)cc1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C12H15FN2O3S/c13-8-3-4-11(14)10(6-8)12(16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeyRSFQBDYBUJOXAR-UHFFFAOYSA-N
XLogP0.71
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
CID 81041559
2-amino-N-(cyclohexylmethyl)-5-fluorobenzamide
CID 43371580
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
CID 81038448
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
CID 107723405
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-hydroxybenzamide
CID 106502019
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107032927
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827
N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide
CID 138035017
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide?
The IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide (CID 81041232) is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide.
What is the SMILES notation for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide?
The canonical SMILES for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide is Nc1ccc(F)cc1C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide?
The InChIKey is RSFQBDYBUJOXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c13-8-3-4-11(14)10(6-8)12(16)15-7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7,14H2,(H,15,16).
What are the key properties of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide?
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide has a molecular weight of 286.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide is sourced from PubChem (CID 81041232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).