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

C17H22F3NO5S — CID 11538772

IUPAC3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid
SMILESCN(C1CCC(OCCC(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO5S/c1-21(13-4-6-14(7-5-13)26-11-10-16(22)23)27(24,25)15-8-2-12(3-9-15)17(18,19)20/h2-3,8-9,13-14H,4-7,10-11H2,1H3,(H,22,23)
InChIKeyWXEGCTUIHOTNHA-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.13
Rot. Bonds7

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

3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid (PubChem CID 11538772) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid
PubChem CID11538772
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Name3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid
SMILESCN(C1CCC(OCCC(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO5S/c1-21(13-4-6-14(7-5-13)26-11-10-16(22)23)27(24,25)15-8-2-12(3-9-15)17(18,19)20/h2-3,8-9,13-14H,4-7,10-11H2,1H3,(H,22,23)
InChIKeyWXEGCTUIHOTNHA-UHFFFAOYSA-N
XLogP3.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid?
The IUPAC name of 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid (CID 11538772) is 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid.
What is the SMILES notation for 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid?
The canonical SMILES for 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid is CN(C1CCC(OCCC(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid?
The InChIKey is WXEGCTUIHOTNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-21(13-4-6-14(7-5-13)26-11-10-16(22)23)27(24,25)15-8-2-12(3-9-15)17(18,19)20/h2-3,8-9,13-14H,4-7,10-11H2,1H3,(H,22,23).
What are the key properties of 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid?
3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid has a molecular weight of 409.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 11538772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).