methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate

C18H24F3NO5S — CID 11531916

IUPACmethyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate
SMILESCOC(=O)CCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3NO5S/c1-22(14-5-7-15(8-6-14)27-12-11-17(23)26-2)28(24,25)16-9-3-13(4-10-16)18(19,20)21/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3
InChIKeyWDMURLQNGPHUMB-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.22
Rot. Bonds7

About methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate

methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate (PubChem CID 11531916) has the molecular formula C18H24F3NO5S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate
PubChem CID11531916
Molecular FormulaC18H24F3NO5S
Molecular Weight423.45 g/mol
Exact Mass423.13
IUPAC Namemethyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate
SMILESCOC(=O)CCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3NO5S/c1-22(14-5-7-15(8-6-14)27-12-11-17(23)26-2)28(24,25)16-9-3-13(4-10-16)18(19,20)21/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3
InChIKeyWDMURLQNGPHUMB-UHFFFAOYSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate?
The IUPAC name of methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate (CID 11531916) is methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate.
What is the SMILES notation for methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate?
The canonical SMILES for methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate is COC(=O)CCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate?
The InChIKey is WDMURLQNGPHUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO5S/c1-22(14-5-7-15(8-6-14)27-12-11-17(23)26-2)28(24,25)16-9-3-13(4-10-16)18(19,20)21/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3.
What are the key properties of methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate?
methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate has a molecular weight of 423.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoate is sourced from PubChem (CID 11531916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).