2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid

C17H22F3NO5S — CID 87253107

IUPAC2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)C(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC2CO2)c1
InChIInChI=1S/C17H22F3NO5S/c1-4-15(16(22)23)10(2)11-5-12(17(18,19)20)7-14(6-11)27(24,25)21(3)8-13-9-26-13/h5-7,10,13,15H,4,8-9H2,1-3H3,(H,22,23)
InChIKeyKCHIQGTUPPJDCV-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.94
Rot. Bonds8

About 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid

2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 87253107) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID87253107
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Name2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)C(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC2CO2)c1
InChIInChI=1S/C17H22F3NO5S/c1-4-15(16(22)23)10(2)11-5-12(17(18,19)20)7-14(6-11)27(24,25)21(3)8-13-9-26-13/h5-7,10,13,15H,4,8-9H2,1-3H3,(H,22,23)
InChIKeyKCHIQGTUPPJDCV-UHFFFAOYSA-N
XLogP2.94
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (CID 87253107) is 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid is CCC(C(=O)O)C(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC2CO2)c1.
What is the InChIKey of 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is KCHIQGTUPPJDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-4-15(16(22)23)10(2)11-5-12(17(18,19)20)7-14(6-11)27(24,25)21(3)8-13-9-26-13/h5-7,10,13,15H,4,8-9H2,1-3H3,(H,22,23).
What are the key properties of 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 409.43 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 87253107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).