2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate

C20H19F6NO5S — CID 155204470

IUPAC2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate
SMILESCC(C)COC(=O)CN=S(=O)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H19F6NO5S/c1-13(2)12-30-18(28)11-27-33(29,16-7-3-5-14(9-16)31-19(21,22)23)17-8-4-6-15(10-17)32-20(24,25)26/h3-10,13H,11-12H2,1-2H3
InChIKeySAQSTMNPJARNPF-UHFFFAOYSA-N
MW499.43 g/mol
LogP5.57
Rot. Bonds8

About 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate

2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate (PubChem CID 155204470) has the molecular formula C20H19F6NO5S and a molecular weight of 499.43 g/mol. Its IUPAC name is 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate
PubChem CID155204470
Molecular FormulaC20H19F6NO5S
Molecular Weight499.43 g/mol
Exact Mass499.09
IUPAC Name2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate
SMILESCC(C)COC(=O)CN=S(=O)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H19F6NO5S/c1-13(2)12-30-18(28)11-27-33(29,16-7-3-5-14(9-16)31-19(21,22)23)17-8-4-6-15(10-17)32-20(24,25)26/h3-10,13H,11-12H2,1-2H3
InChIKeySAQSTMNPJARNPF-UHFFFAOYSA-N
XLogP5.57
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate (CID 155204470) is 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate is CC(C)COC(=O)CN=S(=O)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate?
The InChIKey is SAQSTMNPJARNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO5S/c1-13(2)12-30-18(28)11-27-33(29,16-7-3-5-14(9-16)31-19(21,22)23)17-8-4-6-15(10-17)32-20(24,25)26/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate?
2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate has a molecular weight of 499.43 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate is sourced from PubChem (CID 155204470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).