3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide

C11H13FN2O3S — CID 43381780

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
SMILESNc1cc(C(=O)NC2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C11H13FN2O3S/c12-9-2-1-7(5-10(9)13)11(15)14-8-3-4-18(16,17)6-8/h1-2,5,8H,3-4,6,13H2,(H,14,15)
InChIKeyOMLNILASVYISBO-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.32
Rot. Bonds2

About 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide

3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide (PubChem CID 43381780) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
PubChem CID43381780
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
SMILESNc1cc(C(=O)NC2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C11H13FN2O3S/c12-9-2-1-7(5-10(9)13)11(15)14-8-3-4-18(16,17)6-8/h1-2,5,8H,3-4,6,13H2,(H,14,15)
InChIKeyOMLNILASVYISBO-UHFFFAOYSA-N
XLogP0.32
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.32
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 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide (CID 43381780) is 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide is Nc1cc(C(=O)NC2CCS(=O)(=O)C2)ccc1F.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide?
The InChIKey is OMLNILASVYISBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c12-9-2-1-7(5-10(9)13)11(15)14-8-3-4-18(16,17)6-8/h1-2,5,8H,3-4,6,13H2,(H,14,15).
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide has a molecular weight of 272.30 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide is sourced from PubChem (CID 43381780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).