[1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate

C14H20F3N2O7PS — CID 57340059

IUPAC[1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)CN1CCOCC1
InChIInChI=1S/C14H20F3N2O7PS/c15-14(16,17)11-2-1-3-13(8-11)28(23,24)18-9-12(26-27(20,21)22)10-19-4-6-25-7-5-19/h1-3,8,12,18H,4-7,9-10H2,(H2,20,21,22)
InChIKeyKYQYTXUMYHDWCV-UHFFFAOYSA-N
MW448.36 g/mol
LogP0.79
Rot. Bonds8

About [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate

[1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate (PubChem CID 57340059) has the molecular formula C14H20F3N2O7PS and a molecular weight of 448.36 g/mol. Its IUPAC name is [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate
PubChem CID57340059
Molecular FormulaC14H20F3N2O7PS
Molecular Weight448.36 g/mol
Exact Mass448.07
IUPAC Name[1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)CN1CCOCC1
InChIInChI=1S/C14H20F3N2O7PS/c15-14(16,17)11-2-1-3-13(8-11)28(23,24)18-9-12(26-27(20,21)22)10-19-4-6-25-7-5-19/h1-3,8,12,18H,4-7,9-10H2,(H2,20,21,22)
InChIKeyKYQYTXUMYHDWCV-UHFFFAOYSA-N
XLogP0.79
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate (CID 57340059) is [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate is O=P(O)(O)OC(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)CN1CCOCC1.
What is the InChIKey of [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate?
The InChIKey is KYQYTXUMYHDWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N2O7PS/c15-14(16,17)11-2-1-3-13(8-11)28(23,24)18-9-12(26-27(20,21)22)10-19-4-6-25-7-5-19/h1-3,8,12,18H,4-7,9-10H2,(H2,20,21,22).
What are the key properties of [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate?
[1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate has a molecular weight of 448.36 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-morpholin-4-yl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 57340059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).