4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide

C19H28N2O4S — CID 7420193

IUPAC4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C19H28N2O4S/c1-5-21(6-2)26(23,24)18-10-7-17(8-11-18)9-12-19(22)20-13-15(3)25-16(4)14-20/h7-12,15-16H,5-6,13-14H2,1-4H3/b12-9+/t15-,16-/m0/s1
InChIKeyFDMFMGWZNHIPDL-YQOCHDBPSA-N
MW380.51 g/mol
LogP2.37
Rot. Bonds6

About 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide

4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide (PubChem CID 7420193) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
PubChem CID7420193
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C19H28N2O4S/c1-5-21(6-2)26(23,24)18-10-7-17(8-11-18)9-12-19(22)20-13-15(3)25-16(4)14-20/h7-12,15-16H,5-6,13-14H2,1-4H3/b12-9+/t15-,16-/m0/s1
InChIKeyFDMFMGWZNHIPDL-YQOCHDBPSA-N
XLogP2.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 94654483
N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 55784142
(E)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 7317137
4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 17446583
4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034300
(E)-N-cyclopentyl-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17468520
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739
4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 16605071
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 102934428
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide
CID 7873205
N-[4-(diethylsulfamoyl)phenyl]-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 55624076

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide (CID 7420193) is 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is FDMFMGWZNHIPDL-YQOCHDBPSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-5-21(6-2)26(23,24)18-10-7-17(8-11-18)9-12-19(22)20-13-15(3)25-16(4)14-20/h7-12,15-16H,5-6,13-14H2,1-4H3/b12-9+/t15-,16-/m0/s1.
What are the key properties of 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 380.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 7420193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).