(E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide

C21H23FN2O4S — CID 42907834

IUPAC(E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC1CN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)CC(C)O1
InChIInChI=1S/C21H23FN2O4S/c1-15-13-24(14-16(2)28-15)29(26,27)20-10-8-19(9-11-20)23-21(25)12-5-17-3-6-18(22)7-4-17/h3-12,15-16H,13-14H2,1-2H3,(H,23,25)/b12-5+
InChIKeyZAGLDGFBWXZKAC-LFYBBSHMSA-N
MW418.49 g/mol
LogP3.28
Rot. Bonds5

About (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 42907834) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID42907834
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name(E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC1CN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)CC(C)O1
InChIInChI=1S/C21H23FN2O4S/c1-15-13-24(14-16(2)28-15)29(26,27)20-10-8-19(9-11-20)23-21(25)12-5-17-3-6-18(22)7-4-17/h3-12,15-16H,13-14H2,1-2H3,(H,23,25)/b12-5+
InChIKeyZAGLDGFBWXZKAC-LFYBBSHMSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-methylcyclopropane-1-carboxamide
CID 51152560
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-1-(4-fluorophenyl)-4-oxopyridazine-3-carboxamide
CID 42278901
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-fluorobenzamide
CID 51152550
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(4-fluorophenyl)imidazole-4-carboxamide
CID 40974810
dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate
CID 168570463
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55558522
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-hydroxyphenyl)benzamide
CID 94696380
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 3456876
N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 42907834) is (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide is CC1CN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)CC(C)O1.
What is the InChIKey of (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ZAGLDGFBWXZKAC-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-15-13-24(14-16(2)28-15)29(26,27)20-10-8-19(9-11-20)23-21(25)12-5-17-3-6-18(22)7-4-17/h3-12,15-16H,13-14H2,1-2H3,(H,23,25)/b12-5+.
What are the key properties of (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 418.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 42907834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).