ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate

C20H29F3N2O4S — CID 69199311

IUPACethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate
SMILES[H]/N=C(/CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)OCC
InChIInChI=1S/C20H29F3N2O4S/c1-3-28-19(24)5-4-14-29-17-10-8-16(9-11-17)25(2)30(26,27)18-12-6-15(7-13-18)20(21,22)23/h6-7,12-13,16-17,24H,3-5,8-11,14H2,1-2H3/b24-19-
InChIKeyOXMDRLFOHAIABE-CLCOLTQESA-N
MW450.52 g/mol
LogP4.45
Rot. Bonds9

About ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate

ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate (PubChem CID 69199311) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate.

Molecular Properties

Compound Nameethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate
PubChem CID69199311
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Nameethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate
SMILES[H]/N=C(/CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)OCC
InChIInChI=1S/C20H29F3N2O4S/c1-3-28-19(24)5-4-14-29-17-10-8-16(9-11-17)25(2)30(26,27)18-12-6-15(7-13-18)20(21,22)23/h6-7,12-13,16-17,24H,3-5,8-11,14H2,1-2H3/b24-19-
InChIKeyOXMDRLFOHAIABE-CLCOLTQESA-N
XLogP4.45
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate?
The IUPAC name of ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate (CID 69199311) is ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate.
What is the SMILES notation for ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate?
The canonical SMILES for ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate is [H]/N=C(/CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)OCC.
What is the InChIKey of ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate?
The InChIKey is OXMDRLFOHAIABE-CLCOLTQESA-N. The full InChI is InChI=1S/C20H29F3N2O4S/c1-3-28-19(24)5-4-14-29-17-10-8-16(9-11-17)25(2)30(26,27)18-12-6-15(7-13-18)20(21,22)23/h6-7,12-13,16-17,24H,3-5,8-11,14H2,1-2H3/b24-19-.
What are the key properties of ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate?
ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate has a molecular weight of 450.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanimidate is sourced from PubChem (CID 69199311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).