1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide

C16H12F3NO3S — CID 10316160

IUPAC1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide
SMILESO=C(/C=C/c1ccccc1)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)24(22,23)20-14-9-5-4-8-13(14)15(21)11-10-12-6-2-1-3-7-12/h1-11,20H/b11-10+
InChIKeyOGXMZMFIGCCBGG-ZHACJKMWSA-N
MW355.34 g/mol
LogP3.84
Rot. Bonds5

About 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide (PubChem CID 10316160) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide
PubChem CID10316160
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide
SMILESO=C(/C=C/c1ccccc1)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)24(22,23)20-14-9-5-4-8-13(14)15(21)11-10-12-6-2-1-3-7-12/h1-11,20H/b11-10+
InChIKeyOGXMZMFIGCCBGG-ZHACJKMWSA-N
XLogP3.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide (CID 10316160) is 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide is O=C(/C=C/c1ccccc1)c1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide?
The InChIKey is OGXMZMFIGCCBGG-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c17-16(18,19)24(22,23)20-14-9-5-4-8-13(14)15(21)11-10-12-6-2-1-3-7-12/h1-11,20H/b11-10+.
What are the key properties of 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide has a molecular weight of 355.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(E)-3-phenylprop-2-enoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10316160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).