N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C20H20F3N3O3S — CID 56953867

IUPACN-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-2-19(27)24-15-7-9-16(10-8-15)30(28,29)26-13-11-25(12-14-26)18-6-4-3-5-17(18)20(21,22)23/h2-10H,1,11-14H2,(H,24,27)
InChIKeyWUWQRNVFOKPCAQ-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.34
Rot. Bonds5

About N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 56953867) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID56953867
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-2-19(27)24-15-7-9-16(10-8-15)30(28,29)26-13-11-25(12-14-26)18-6-4-3-5-17(18)20(21,22)23/h2-10H,1,11-14H2,(H,24,27)
InChIKeyWUWQRNVFOKPCAQ-UHFFFAOYSA-N
XLogP3.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 56953867) is N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is WUWQRNVFOKPCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-2-19(27)24-15-7-9-16(10-8-15)30(28,29)26-13-11-25(12-14-26)18-6-4-3-5-17(18)20(21,22)23/h2-10H,1,11-14H2,(H,24,27).
What are the key properties of N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 439.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 56953867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).