methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate

C17H22F3NO4S — CID 69283811

IUPACmethyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO4S/c1-21(11-12-3-5-13(6-4-12)16(22)25-2)26(23,24)15-9-7-14(8-10-15)17(18,19)20/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyUGKXSYUIHGXSRC-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.31
Rot. Bonds5

About methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate

methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 69283811) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID69283811
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Namemethyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO4S/c1-21(11-12-3-5-13(6-4-12)16(22)25-2)26(23,24)15-9-7-14(8-10-15)17(18,19)20/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyUGKXSYUIHGXSRC-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 69283811) is methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is UGKXSYUIHGXSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-21(11-12-3-5-13(6-4-12)16(22)25-2)26(23,24)15-9-7-14(8-10-15)17(18,19)20/h7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 69283811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).