[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate

C22H25F3N2O7S — CID 87963227

IUPAC[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(OCc3ccccc3C(F)(F)F)cc2)[C@H](OC(=O)NO)C(C)(C)O1
InChIInChI=1S/C22H25F3N2O7S/c1-14-12-27(19(21(2,3)34-14)33-20(28)26-29)35(30,31)17-10-8-16(9-11-17)32-13-15-6-4-5-7-18(15)22(23,24)25/h4-11,14,19,29H,12-13H2,1-3H3,(H,26,28)/t14-,19+/m0/s1
InChIKeyKNYWVTQGWJYLEV-IFXJQAMLSA-N
MW518.51 g/mol
LogP3.91
Rot. Bonds6

About [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate

[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate (PubChem CID 87963227) has the molecular formula C22H25F3N2O7S and a molecular weight of 518.51 g/mol. Its IUPAC name is [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate.

Molecular Properties

Compound Name[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
PubChem CID87963227
Molecular FormulaC22H25F3N2O7S
Molecular Weight518.51 g/mol
Exact Mass518.13
IUPAC Name[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(OCc3ccccc3C(F)(F)F)cc2)[C@H](OC(=O)NO)C(C)(C)O1
InChIInChI=1S/C22H25F3N2O7S/c1-14-12-27(19(21(2,3)34-14)33-20(28)26-29)35(30,31)17-10-8-16(9-11-17)32-13-15-6-4-5-7-18(15)22(23,24)25/h4-11,14,19,29H,12-13H2,1-3H3,(H,26,28)/t14-,19+/m0/s1
InChIKeyKNYWVTQGWJYLEV-IFXJQAMLSA-N
XLogP3.91
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate?
The IUPAC name of [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate (CID 87963227) is [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate.
What is the SMILES notation for [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate?
The canonical SMILES for [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate is C[C@H]1CN(S(=O)(=O)c2ccc(OCc3ccccc3C(F)(F)F)cc2)[C@H](OC(=O)NO)C(C)(C)O1.
What is the InChIKey of [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate?
The InChIKey is KNYWVTQGWJYLEV-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H25F3N2O7S/c1-14-12-27(19(21(2,3)34-14)33-20(28)26-29)35(30,31)17-10-8-16(9-11-17)32-13-15-6-4-5-7-18(15)22(23,24)25/h4-11,14,19,29H,12-13H2,1-3H3,(H,26,28)/t14-,19+/m0/s1.
What are the key properties of [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate?
[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate has a molecular weight of 518.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate is sourced from PubChem (CID 87963227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).