(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C21H21F3N2O6S — CID 6052241

IUPAC(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21F3N2O6S/c1-30-18-8-2-15(14-19(18)33(28,29)26-10-12-31-13-11-26)3-9-20(27)25-16-4-6-17(7-5-16)32-21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,27)/b9-3+
InChIKeyKKOGXOASLFFFIB-YCRREMRBSA-N
MW486.47 g/mol
LogP3.27
Rot. Bonds7

About (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 6052241) has the molecular formula C21H21F3N2O6S and a molecular weight of 486.47 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID6052241
Molecular FormulaC21H21F3N2O6S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Name(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21F3N2O6S/c1-30-18-8-2-15(14-19(18)33(28,29)26-10-12-31-13-11-26)3-9-20(27)25-16-4-6-17(7-5-16)32-21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,27)/b9-3+
InChIKeyKKOGXOASLFFFIB-YCRREMRBSA-N
XLogP3.27
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660
(E)-N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2704846
N-(4-acetylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4853468
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 5188502
N-(3,5-dimethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71903951
(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 42991753
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2679093
(E)-N-(2-tert-butylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2117973
3-(2,5-dimethoxyphenyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3403224
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4831078
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pentan-3-ylprop-2-enamide
CID 4801939
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2683636

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 6052241) is (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is KKOGXOASLFFFIB-YCRREMRBSA-N. The full InChI is InChI=1S/C21H21F3N2O6S/c1-30-18-8-2-15(14-19(18)33(28,29)26-10-12-31-13-11-26)3-9-20(27)25-16-4-6-17(7-5-16)32-21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,27)/b9-3+.
What are the key properties of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 486.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 6052241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).