N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide

C16H19F3N2O3S — CID 37090399

IUPACN-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C16H19F3N2O3S/c1-25(23,24)20-14-7-4-12(5-8-14)6-9-15(22)21-10-2-3-13(11-21)16(17,18)19/h4-9,13,20H,2-3,10-11H2,1H3/b9-6+/t13-/m0/s1
InChIKeyIHEATMNIRXRIAJ-PPGNKHEKSA-N
MW376.40 g/mol
LogP2.87
Rot. Bonds4

About N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide

N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide (PubChem CID 37090399) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
PubChem CID37090399
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC NameN-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C16H19F3N2O3S/c1-25(23,24)20-14-7-4-12(5-8-14)6-9-15(22)21-10-2-3-13(11-21)16(17,18)19/h4-9,13,20H,2-3,10-11H2,1H3/b9-6+/t13-/m0/s1
InChIKeyIHEATMNIRXRIAJ-PPGNKHEKSA-N
XLogP2.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.87
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 N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide (CID 37090399) is N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1.
What is the InChIKey of N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is IHEATMNIRXRIAJ-PPGNKHEKSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-25(23,24)20-14-7-4-12(5-8-14)6-9-15(22)21-10-2-3-13(11-21)16(17,18)19/h4-9,13,20H,2-3,10-11H2,1H3/b9-6+/t13-/m0/s1.
What are the key properties of N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 376.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 37090399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).