(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C20H21F3N2O3S — CID 32995754

IUPAC(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21F3N2O3S/c1-14-6-7-15(2)18(12-14)29(27,28)25-11-10-24-19(26)9-8-16-4-3-5-17(13-16)20(21,22)23/h3-9,12-13,25H,10-11H2,1-2H3,(H,24,26)/b9-8+
InChIKeyWHHGIAHLZJUFBE-CMDGGOBGSA-N
MW426.46 g/mol
LogP3.43
Rot. Bonds7

About (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 32995754) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID32995754
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21F3N2O3S/c1-14-6-7-15(2)18(12-14)29(27,28)25-11-10-24-19(26)9-8-16-4-3-5-17(13-16)20(21,22)23/h3-9,12-13,25H,10-11H2,1-2H3,(H,24,26)/b9-8+
InChIKeyWHHGIAHLZJUFBE-CMDGGOBGSA-N
XLogP3.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 32996503
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 166232803
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331905
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]benzamide
CID 24663420
(Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide
CID 97378357
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 26774017
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 32995754) is (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is WHHGIAHLZJUFBE-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-14-6-7-15(2)18(12-14)29(27,28)25-11-10-24-19(26)9-8-16-4-3-5-17(13-16)20(21,22)23/h3-9,12-13,25H,10-11H2,1-2H3,(H,24,26)/b9-8+.
What are the key properties of (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 426.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 32995754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).