N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide

C23H23F3N2O4S — CID 68510437

IUPACN-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide
SMILESC=CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)N(CC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O4S/c1-3-8-20(21(29)27-33(31,32)16-15-17-9-6-5-7-10-17)22(30)28(4-2)19-13-11-18(12-14-19)23(24,25)26/h3,5-7,9-16,20H,1,4,8H2,2H3,(H,27,29)/b16-15+
InChIKeyVLDGGNAGKZPNHW-FOCLMDBBSA-N
MW480.51 g/mol
LogP4.37
Rot. Bonds9

About N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide

N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide (PubChem CID 68510437) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide
PubChem CID68510437
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC NameN-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide
SMILESC=CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)N(CC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O4S/c1-3-8-20(21(29)27-33(31,32)16-15-17-9-6-5-7-10-17)22(30)28(4-2)19-13-11-18(12-14-19)23(24,25)26/h3,5-7,9-16,20H,1,4,8H2,2H3,(H,27,29)/b16-15+
InChIKeyVLDGGNAGKZPNHW-FOCLMDBBSA-N
XLogP4.37
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide (CID 68510437) is N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide is C=CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)N(CC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is VLDGGNAGKZPNHW-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-3-8-20(21(29)27-33(31,32)16-15-17-9-6-5-7-10-17)22(30)28(4-2)19-13-11-18(12-14-19)23(24,25)26/h3,5-7,9-16,20H,1,4,8H2,2H3,(H,27,29)/b16-15+.
What are the key properties of N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide?
N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 480.51 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 68510437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).