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

C21H21F3N2O5S — CID 42991753

IUPAC(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21F3N2O5S/c1-30-18-7-6-17(14-19(18)32(28,29)26-9-11-31-12-10-26)25-20(27)8-5-15-3-2-4-16(13-15)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,25,27)/b8-5+
InChIKeyVZMOBXFFMHTVJH-VMPITWQZSA-N
MW470.47 g/mol
LogP3.39
Rot. Bonds6

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

(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 42991753) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID42991753
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Name(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21F3N2O5S/c1-30-18-7-6-17(14-19(18)32(28,29)26-9-11-31-12-10-26)25-20(27)8-5-15-3-2-4-16(13-15)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,25,27)/b8-5+
InChIKeyVZMOBXFFMHTVJH-VMPITWQZSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4798388
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 6052241
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
3-(2,5-dimethoxyphenyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3403224
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4831078
(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26174381
(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 15945387

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 42991753) is (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VZMOBXFFMHTVJH-VMPITWQZSA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c1-30-18-7-6-17(14-19(18)32(28,29)26-9-11-31-12-10-26)25-20(27)8-5-15-3-2-4-16(13-15)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,25,27)/b8-5+.
What are the key properties of (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 470.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 42991753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).