3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid

C13H16FNO5S — CID 87483038

IUPAC3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cc(F)cc(CCC(=O)O)c1
InChIInChI=1S/C13H16FNO5S/c1-15(7-11-8-20-11)21(18,19)12-5-9(2-3-13(16)17)4-10(14)6-12/h4-6,11H,2-3,7-8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyTWUQKBZWJQFMEE-NSHDSACASA-N
MW317.34 g/mol
LogP0.86
Rot. Bonds7

About 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid

3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 87483038) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid
PubChem CID87483038
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cc(F)cc(CCC(=O)O)c1
InChIInChI=1S/C13H16FNO5S/c1-15(7-11-8-20-11)21(18,19)12-5-9(2-3-13(16)17)4-10(14)6-12/h4-6,11H,2-3,7-8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyTWUQKBZWJQFMEE-NSHDSACASA-N
XLogP0.86
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.86
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 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid (CID 87483038) is 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid is CN(C[C@H]1CO1)S(=O)(=O)c1cc(F)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid?
The InChIKey is TWUQKBZWJQFMEE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-15(7-11-8-20-11)21(18,19)12-5-9(2-3-13(16)17)4-10(14)6-12/h4-6,11H,2-3,7-8H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid?
3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 87483038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).