4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide

C11H9BrFNO3S — CID 60704822

IUPAC4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1ccc(Br)cc1F
InChIInChI=1S/C11H9BrFNO3S/c12-7-1-2-9(10(13)5-7)11(15)14-8-3-4-18(16,17)6-8/h1-5,8H,6H2,(H,14,15)
InChIKeyOJHYXJPAHTTYKR-UHFFFAOYSA-N
MW334.17 g/mol
LogP1.63
Rot. Bonds2

About 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide

4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide (PubChem CID 60704822) has the molecular formula C11H9BrFNO3S and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
PubChem CID60704822
Molecular FormulaC11H9BrFNO3S
Molecular Weight334.17 g/mol
Exact Mass332.95
IUPAC Name4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1ccc(Br)cc1F
InChIInChI=1S/C11H9BrFNO3S/c12-7-1-2-9(10(13)5-7)11(15)14-8-3-4-18(16,17)6-8/h1-5,8H,6H2,(H,14,15)
InChIKeyOJHYXJPAHTTYKR-UHFFFAOYSA-N
XLogP1.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide?
The IUPAC name of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide (CID 60704822) is 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide is O=C(NC1C=CS(=O)(=O)C1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide?
The InChIKey is OJHYXJPAHTTYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO3S/c12-7-1-2-9(10(13)5-7)11(15)14-8-3-4-18(16,17)6-8/h1-5,8H,6H2,(H,14,15).
What are the key properties of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide?
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide has a molecular weight of 334.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide is sourced from PubChem (CID 60704822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).