3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid

C14H16F3NO6S — CID 87482915

IUPAC3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid
SMILESCN(CC1CO1)S(=O)(=O)c1cc(CCC(=O)O)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H16F3NO6S/c1-18(7-11-8-23-11)25(21,22)12-5-9(2-3-13(19)20)4-10(6-12)24-14(15,16)17/h4-6,11H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyLQGHVHMWBURIGD-UHFFFAOYSA-N
MW383.34 g/mol
LogP1.62
Rot. Bonds8

About 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid

3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 87482915) has the molecular formula C14H16F3NO6S and a molecular weight of 383.34 g/mol. Its IUPAC name is 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID87482915
Molecular FormulaC14H16F3NO6S
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Name3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid
SMILESCN(CC1CO1)S(=O)(=O)c1cc(CCC(=O)O)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H16F3NO6S/c1-18(7-11-8-23-11)25(21,22)12-5-9(2-3-13(19)20)4-10(6-12)24-14(15,16)17/h4-6,11H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyLQGHVHMWBURIGD-UHFFFAOYSA-N
XLogP1.62
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid (CID 87482915) is 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid is CN(CC1CO1)S(=O)(=O)c1cc(CCC(=O)O)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is LQGHVHMWBURIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO6S/c1-18(7-11-8-23-11)25(21,22)12-5-9(2-3-13(19)20)4-10(6-12)24-14(15,16)17/h4-6,11H,2-3,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid?
3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 383.34 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 87482915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).