2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine

C21H23F3N4O6S — CID 3804573

IUPAC2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCO2)n1
InChIInChI=1S/C21H23F3N4O6S/c1-3-10-32-18-25-19(33-11-4-2)27-20(26-18)34-14-16-13-28(9-12-31-16)35(29,30)17-7-5-15(6-8-17)21(22,23)24/h3-8,16H,1-2,9-14H2
InChIKeyITMXLUSCSOADPH-UHFFFAOYSA-N
MW516.50 g/mol
LogP2.49
Rot. Bonds11

About 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine

2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine (PubChem CID 3804573) has the molecular formula C21H23F3N4O6S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine
PubChem CID3804573
Molecular FormulaC21H23F3N4O6S
Molecular Weight516.50 g/mol
Exact Mass516.13
IUPAC Name2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCO2)n1
InChIInChI=1S/C21H23F3N4O6S/c1-3-10-32-18-25-19(33-11-4-2)27-20(26-18)34-14-16-13-28(9-12-31-16)35(29,30)17-7-5-15(6-8-17)21(22,23)24/h3-8,16H,1-2,9-14H2
InChIKeyITMXLUSCSOADPH-UHFFFAOYSA-N
XLogP2.49
TPSA112.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-thiophen-2-ylsulfonylmorpholine
CID 4501487
N-[5-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
CID 3470545
1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3683119
1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-(9H-fluoren-9-yl)ethanone
CID 3442233
4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2,5-difluorophenoxy)methyl]morpholine
CID 3870387
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone
CID 4679305
1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-2-diethoxyphosphorylethanone
CID 3762778
2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 122072069
[(2R)-4-(4-chlorophenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252815
2-(bromomethyl)-4-(3,4-dichlorophenyl)sulfonylmorpholine
CID 81212002
[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-(2-methyl-5-phenylfuran-3-yl)methanone
CID 3866501

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine?
The IUPAC name of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine (CID 3804573) is 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine?
The canonical SMILES for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine is C=CCOc1nc(OCC=C)nc(OCC2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCO2)n1.
What is the InChIKey of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine?
The InChIKey is ITMXLUSCSOADPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O6S/c1-3-10-32-18-25-19(33-11-4-2)27-20(26-18)34-14-16-13-28(9-12-31-16)35(29,30)17-7-5-15(6-8-17)21(22,23)24/h3-8,16H,1-2,9-14H2.
What are the key properties of 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine?
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine has a molecular weight of 516.50 g/mol, XLogP of 2.49, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 3804573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).