3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide

C9H8BrClFNO3S — CID 141398458

IUPAC3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)cc(CBr)c1F
InChIInChI=1S/C9H8BrClFNO3S/c1-17(15,16)13-9(14)7-3-6(11)2-5(4-10)8(7)12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyJUZKAUNCNYTJMK-UHFFFAOYSA-N
MW344.59 g/mol
LogP2.06
Rot. Bonds3

About 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide

3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 141398458) has the molecular formula C9H8BrClFNO3S and a molecular weight of 344.59 g/mol. Its IUPAC name is 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
PubChem CID141398458
Molecular FormulaC9H8BrClFNO3S
Molecular Weight344.59 g/mol
Exact Mass342.91
IUPAC Name3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)cc(CBr)c1F
InChIInChI=1S/C9H8BrClFNO3S/c1-17(15,16)13-9(14)7-3-6(11)2-5(4-10)8(7)12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyJUZKAUNCNYTJMK-UHFFFAOYSA-N
XLogP2.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide (CID 141398458) is 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)cc(CBr)c1F.
What is the InChIKey of 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is JUZKAUNCNYTJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFNO3S/c1-17(15,16)13-9(14)7-3-6(11)2-5(4-10)8(7)12/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 344.59 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-chloro-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 141398458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).