ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate

C21H23F3N2O5S — CID 59162181

IUPACethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]3CO3)c2)nc1
InChIInChI=1S/C21H23F3N2O5S/c1-3-30-20(27)7-5-14-4-6-19(25-11-14)15-8-16(21(22,23)24)10-18(9-15)32(28,29)26(2)12-17-13-31-17/h4,6,8-11,17H,3,5,7,12-13H2,1-2H3/t17-/m0/s1
InChIKeyKBAVQPWQBDWUMF-KRWDZBQOSA-N
MW472.49 g/mol
LogP3.28
Rot. Bonds9

About ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate

ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate (PubChem CID 59162181) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate
PubChem CID59162181
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Nameethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]3CO3)c2)nc1
InChIInChI=1S/C21H23F3N2O5S/c1-3-30-20(27)7-5-14-4-6-19(25-11-14)15-8-16(21(22,23)24)10-18(9-15)32(28,29)26(2)12-17-13-31-17/h4,6,8-11,17H,3,5,7,12-13H2,1-2H3/t17-/m0/s1
InChIKeyKBAVQPWQBDWUMF-KRWDZBQOSA-N
XLogP3.28
TPSA89.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate (CID 59162181) is ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate is CCOC(=O)CCc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]3CO3)c2)nc1.
What is the InChIKey of ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate?
The InChIKey is KBAVQPWQBDWUMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-3-30-20(27)7-5-14-4-6-19(25-11-14)15-8-16(21(22,23)24)10-18(9-15)32(28,29)26(2)12-17-13-31-17/h4,6,8-11,17H,3,5,7,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate?
ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate has a molecular weight of 472.49 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoate is sourced from PubChem (CID 59162181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).