2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

C12H15FN2O3S — CID 43701689

IUPAC2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(F)ccc2N)CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O3S/c1-12(4-5-19(17,18)7-12)15-11(16)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyDRCUWBWNDAKURC-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.71
Rot. Bonds2

About 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (PubChem CID 43701689) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
PubChem CID43701689
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(F)ccc2N)CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O3S/c1-12(4-5-19(17,18)7-12)15-11(16)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyDRCUWBWNDAKURC-UHFFFAOYSA-N
XLogP0.71
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (CID 43701689) is 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is CC1(NC(=O)c2cc(F)ccc2N)CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is DRCUWBWNDAKURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-12(4-5-19(17,18)7-12)15-11(16)9-6-8(13)2-3-10(9)14/h2-3,6H,4-5,7,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 286.33 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 43701689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).