3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide

C16H12BrF2NO3S — CID 76858905

IUPAC3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Br)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C16H12BrF2NO3S/c17-12-6-2-1-5-11(12)9-10-15(21)20-13-7-3-4-8-14(13)24(22,23)16(18)19/h1-10,16H,(H,20,21)
InChIKeyMMBJPCJIKNHBGM-UHFFFAOYSA-N
MW416.24 g/mol
LogP4.10
Rot. Bonds5

About 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide

3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide (PubChem CID 76858905) has the molecular formula C16H12BrF2NO3S and a molecular weight of 416.24 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
PubChem CID76858905
Molecular FormulaC16H12BrF2NO3S
Molecular Weight416.24 g/mol
Exact Mass414.97
IUPAC Name3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Br)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C16H12BrF2NO3S/c17-12-6-2-1-5-11(12)9-10-15(21)20-13-7-3-4-8-14(13)24(22,23)16(18)19/h1-10,16H,(H,20,21)
InChIKeyMMBJPCJIKNHBGM-UHFFFAOYSA-N
XLogP4.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 54.10
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

(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55340337
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 76857685
(E)-3-(2-bromophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358362
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
2-bromo-N-[2-(difluoromethylsulfonyl)phenyl]-4-fluorobenzamide
CID 55388311
3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 55049071
(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 55340127
(E)-N-(2-bromophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734257
(E)-N-(2-methylsulfonylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 55534896
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
N-[2-(difluoromethylsulfonyl)phenyl]-2-(methylamino)acetamide
CID 43232974
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide (CID 76858905) is 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide is O=C(C=Cc1ccccc1Br)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide?
The InChIKey is MMBJPCJIKNHBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO3S/c17-12-6-2-1-5-11(12)9-10-15(21)20-13-7-3-4-8-14(13)24(22,23)16(18)19/h1-10,16H,(H,20,21).
What are the key properties of 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide?
3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide has a molecular weight of 416.24 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76858905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).