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

C15H20FNO5S — CID 87253114

IUPAC2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1)C(=O)O
InChIInChI=1S/C15H20FNO5S/c1-3-11(15(18)19)4-10-5-12(16)7-14(6-10)23(20,21)17(2)8-13-9-22-13/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyIGADXFYBWOCAAW-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.50
Rot. Bonds8

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

2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid (PubChem CID 87253114) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid
PubChem CID87253114
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1)C(=O)O
InChIInChI=1S/C15H20FNO5S/c1-3-11(15(18)19)4-10-5-12(16)7-14(6-10)23(20,21)17(2)8-13-9-22-13/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyIGADXFYBWOCAAW-UHFFFAOYSA-N
XLogP1.50
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.50
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-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid (CID 87253114) is 2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid is CCC(Cc1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1)C(=O)O.
What is the InChIKey of 2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid?
The InChIKey is IGADXFYBWOCAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-3-11(15(18)19)4-10-5-12(16)7-14(6-10)23(20,21)17(2)8-13-9-22-13/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid?
2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid has a molecular weight of 345.39 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 87253114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).