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

C21H22F3NO5S — CID 59162050

IUPACmethyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]3CO3)c2)c1
InChIInChI=1S/C21H22F3NO5S/c1-25(12-18-13-30-18)31(27,28)19-10-16(9-17(11-19)21(22,23)24)15-5-3-4-14(8-15)6-7-20(26)29-2/h3-5,8-11,18H,6-7,12-13H2,1-2H3/t18-/m0/s1
InChIKeyXPDFMHBQHXYKLO-SFHVURJKSA-N
MW457.47 g/mol
LogP3.50
Rot. Bonds8

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

methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 59162050) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID59162050
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Namemethyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]3CO3)c2)c1
InChIInChI=1S/C21H22F3NO5S/c1-25(12-18-13-30-18)31(27,28)19-10-16(9-17(11-19)21(22,23)24)15-5-3-4-14(8-15)6-7-20(26)29-2/h3-5,8-11,18H,6-7,12-13H2,1-2H3/t18-/m0/s1
InChIKeyXPDFMHBQHXYKLO-SFHVURJKSA-N
XLogP3.50
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.50
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 methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate (CID 59162050) is methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate is COC(=O)CCc1cccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]3CO3)c2)c1.
What is the InChIKey of methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is XPDFMHBQHXYKLO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-25(12-18-13-30-18)31(27,28)19-10-16(9-17(11-19)21(22,23)24)15-5-3-4-14(8-15)6-7-20(26)29-2/h3-5,8-11,18H,6-7,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate?
methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 457.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 59162050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).