(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide

C20H21F3N2O7S — CID 10345448

IUPAC(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(NS(=O)(=O)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H21F3N2O7S/c1-29-13-10-17(31-3)14(18(11-13)32-4)6-8-19(26)24-12-5-7-16(30-2)15(9-12)25-33(27,28)20(21,22)23/h5-11,25H,1-4H3,(H,24,26)/b8-6+
InChIKeyIIAJNDPTXUPMQB-SOFGYWHQSA-N
MW490.46 g/mol
LogP3.63
Rot. Bonds9

About (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide

(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide (PubChem CID 10345448) has the molecular formula C20H21F3N2O7S and a molecular weight of 490.46 g/mol. Its IUPAC name is (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
PubChem CID10345448
Molecular FormulaC20H21F3N2O7S
Molecular Weight490.46 g/mol
Exact Mass490.10
IUPAC Name(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(NS(=O)(=O)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H21F3N2O7S/c1-29-13-10-17(31-3)14(18(11-13)32-4)6-8-19(26)24-12-5-7-16(30-2)15(9-12)25-33(27,28)20(21,22)23/h5-11,25H,1-4H3,(H,24,26)/b8-6+
InChIKeyIIAJNDPTXUPMQB-SOFGYWHQSA-N
XLogP3.63
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate
CID 68957821
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
CID 91601755
N-(3-amino-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 68957635
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
CID 10342644
(E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 126519388
3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 68955710
2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
CID 67103062
2-hydroxy-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 87270050
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
CID 67102938
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide (CID 10345448) is (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(NS(=O)(=O)C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?
The InChIKey is IIAJNDPTXUPMQB-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H21F3N2O7S/c1-29-13-10-17(31-3)14(18(11-13)32-4)6-8-19(26)24-12-5-7-16(30-2)15(9-12)25-33(27,28)20(21,22)23/h5-11,25H,1-4H3,(H,24,26)/b8-6+.
What are the key properties of (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?
(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide has a molecular weight of 490.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 10345448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).