ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate

C15H20FNO5S — CID 59162122

IUPACethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1
InChIInChI=1S/C15H20FNO5S/c1-3-21-15(18)5-4-11-6-12(16)8-14(7-11)23(19,20)17(2)9-13-10-22-13/h6-8,13H,3-5,9-10H2,1-2H3/t13-/m0/s1
InChIKeyYVVCQUXEYKZKFZ-ZDUSSCGKSA-N
MW345.39 g/mol
LogP1.34
Rot. Bonds8

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

ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate (PubChem CID 59162122) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate
PubChem CID59162122
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Nameethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1
InChIInChI=1S/C15H20FNO5S/c1-3-21-15(18)5-4-11-6-12(16)8-14(7-11)23(19,20)17(2)9-13-10-22-13/h6-8,13H,3-5,9-10H2,1-2H3/t13-/m0/s1
InChIKeyYVVCQUXEYKZKFZ-ZDUSSCGKSA-N
XLogP1.34
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate (CID 59162122) is ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate is CCOC(=O)CCc1cc(F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1.
What is the InChIKey of ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate?
The InChIKey is YVVCQUXEYKZKFZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-3-21-15(18)5-4-11-6-12(16)8-14(7-11)23(19,20)17(2)9-13-10-22-13/h6-8,13H,3-5,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate?
ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate has a molecular weight of 345.39 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 59162122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).