3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide

C17H14BrF2NO3S — CID 71851609

IUPAC3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Cc1cc(F)ccc1NC(=O)C=Cc1cc(Br)ccc1F
InChIInChI=1S/C17H14BrF2NO3S/c1-25(23,24)10-12-9-14(19)4-6-16(12)21-17(22)7-2-11-8-13(18)3-5-15(11)20/h2-9H,10H2,1H3,(H,21,22)
InChIKeyPOEGRMCFKPHKSH-UHFFFAOYSA-N
MW430.27 g/mol
LogP3.92
Rot. Bonds5

About 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide

3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide (PubChem CID 71851609) has the molecular formula C17H14BrF2NO3S and a molecular weight of 430.27 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide
PubChem CID71851609
Molecular FormulaC17H14BrF2NO3S
Molecular Weight430.27 g/mol
Exact Mass428.98
IUPAC Name3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Cc1cc(F)ccc1NC(=O)C=Cc1cc(Br)ccc1F
InChIInChI=1S/C17H14BrF2NO3S/c1-25(23,24)10-12-9-14(19)4-6-16(12)21-17(22)7-2-11-8-13(18)3-5-15(11)20/h2-9H,10H2,1H3,(H,21,22)
InChIKeyPOEGRMCFKPHKSH-UHFFFAOYSA-N
XLogP3.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
CID 55705237
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26911342
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115629944
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
3-(5-bromo-2-fluorophenyl)-N-(2-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 72687951
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
3-(5-bromo-2-fluorophenyl)-N-[(E)-hydrazinylidenemethyl]prop-2-enamide
CID 137156597
(E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 33452979

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide (CID 71851609) is 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide is CS(=O)(=O)Cc1cc(F)ccc1NC(=O)C=Cc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The InChIKey is POEGRMCFKPHKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NO3S/c1-25(23,24)10-12-9-14(19)4-6-16(12)21-17(22)7-2-11-8-13(18)3-5-15(11)20/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide?
3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide has a molecular weight of 430.27 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 71851609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).