2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide

C12H13BrFNO3S — CID 18107378

IUPAC2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrFNO3S/c1-15(9-4-5-19(17,18)7-9)12(16)10-3-2-8(14)6-11(10)13/h2-3,6,9H,4-5,7H2,1H3
InChIKeyGEUZHKZVPJYASR-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.85
Rot. Bonds2

About 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide

2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide (PubChem CID 18107378) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
PubChem CID18107378
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Name2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrFNO3S/c1-15(9-4-5-19(17,18)7-9)12(16)10-3-2-8(14)6-11(10)13/h2-3,6,9H,4-5,7H2,1H3
InChIKeyGEUZHKZVPJYASR-UHFFFAOYSA-N
XLogP1.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide (CID 18107378) is 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide?
The InChIKey is GEUZHKZVPJYASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c1-15(9-4-5-19(17,18)7-9)12(16)10-3-2-8(14)6-11(10)13/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide?
2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide has a molecular weight of 350.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 18107378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).