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

C18H24F3NO4S — CID 69284265

IUPAC3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid
SMILESCN(CC1CCC(CCC(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO4S/c1-22(12-14-4-2-13(3-5-14)6-11-17(23)24)27(25,26)16-9-7-15(8-10-16)18(19,20)21/h7-10,13-14H,2-6,11-12H2,1H3,(H,23,24)
InChIKeyQMIMTTRMWGKHRH-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.00
Rot. Bonds7

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

3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid (PubChem CID 69284265) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid
PubChem CID69284265
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Name3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid
SMILESCN(CC1CCC(CCC(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO4S/c1-22(12-14-4-2-13(3-5-14)6-11-17(23)24)27(25,26)16-9-7-15(8-10-16)18(19,20)21/h7-10,13-14H,2-6,11-12H2,1H3,(H,23,24)
InChIKeyQMIMTTRMWGKHRH-UHFFFAOYSA-N
XLogP4.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid (CID 69284265) is 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid is CN(CC1CCC(CCC(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid?
The InChIKey is QMIMTTRMWGKHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-22(12-14-4-2-13(3-5-14)6-11-17(23)24)27(25,26)16-9-7-15(8-10-16)18(19,20)21/h7-10,13-14H,2-6,11-12H2,1H3,(H,23,24).
What are the key properties of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid?
3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid has a molecular weight of 407.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 69284265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).