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

C16H22N2O4S — CID 94654483

IUPAC4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/C=C\C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-10-18(11-13(2)22-12)16(19)9-6-14-4-7-15(8-5-14)23(20,21)17-3/h4-9,12-13,17H,10-11H2,1-3H3/b9-6-/t12-,13-/m0/s1
InChIKeyOZMRQTFRKMUISI-LFCSJDMJSA-N
MW338.43 g/mol
LogP1.24
Rot. Bonds4

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

4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide (PubChem CID 94654483) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
PubChem CID94654483
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/C=C\C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-10-18(11-13(2)22-12)16(19)9-6-14-4-7-15(8-5-14)23(20,21)17-3/h4-9,12-13,17H,10-11H2,1-3H3/b9-6-/t12-,13-/m0/s1
InChIKeyOZMRQTFRKMUISI-LFCSJDMJSA-N
XLogP1.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.24
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

4-[3-(3,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126775430
4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 7420193
4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034300
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
(E)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 7317137
4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 25326457
4-chloro-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-methylbenzenesulfonamide
CID 34281083
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126786221
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86906378

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide (CID 94654483) is 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(/C=C\C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The InChIKey is OZMRQTFRKMUISI-LFCSJDMJSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-10-18(11-13(2)22-12)16(19)9-6-14-4-7-15(8-5-14)23(20,21)17-3/h4-9,12-13,17H,10-11H2,1-3H3/b9-6-/t12-,13-/m0/s1.
What are the key properties of 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 94654483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).