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

C19H26F3NO4S — CID 69285968

IUPACmethyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-23(13-15-5-3-14(4-6-15)7-12-18(24)27-2)28(25,26)17-10-8-16(9-11-17)19(20,21)22/h8-11,14-15H,3-7,12-13H2,1-2H3
InChIKeyVQQUCTQYVNPEIZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.09
Rot. Bonds7

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

methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate (PubChem CID 69285968) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate
PubChem CID69285968
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Namemethyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-23(13-15-5-3-14(4-6-15)7-12-18(24)27-2)28(25,26)17-10-8-16(9-11-17)19(20,21)22/h8-11,14-15H,3-7,12-13H2,1-2H3
InChIKeyVQQUCTQYVNPEIZ-UHFFFAOYSA-N
XLogP4.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate (CID 69285968) is methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate is COC(=O)CCC1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate?
The InChIKey is VQQUCTQYVNPEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-23(13-15-5-3-14(4-6-15)7-12-18(24)27-2)28(25,26)17-10-8-16(9-11-17)19(20,21)22/h8-11,14-15H,3-7,12-13H2,1-2H3.
What are the key properties of methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate?
methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate has a molecular weight of 421.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoate is sourced from PubChem (CID 69285968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).