methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate

C20H20F3NO6S — CID 86592679

IUPACmethyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
SMILESCOC(=O)Cc1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1OC
InChIInChI=1S/C20H20F3NO6S/c1-29-17-8-7-16(11-14(17)12-18(25)30-2)31(27,28)15-5-3-13(4-6-15)9-10-24-19(26)20(21,22)23/h3-8,11H,9-10,12H2,1-2H3,(H,24,26)
InChIKeyHFQANGPTOSVCTB-UHFFFAOYSA-N
MW459.44 g/mol
LogP2.46
Rot. Bonds8

About methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate

methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate (PubChem CID 86592679) has the molecular formula C20H20F3NO6S and a molecular weight of 459.44 g/mol. Its IUPAC name is methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
PubChem CID86592679
Molecular FormulaC20H20F3NO6S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Namemethyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
SMILESCOC(=O)Cc1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1OC
InChIInChI=1S/C20H20F3NO6S/c1-29-17-8-7-16(11-14(17)12-18(25)30-2)31(27,28)15-5-3-13(4-6-15)9-10-24-19(26)20(21,22)23/h3-8,11H,9-10,12H2,1-2H3,(H,24,26)
InChIKeyHFQANGPTOSVCTB-UHFFFAOYSA-N
XLogP2.46
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate with MolForge

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Related Compounds

methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592680
[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate
CID 91089960
ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate
CID 86592648
2,2,2-trifluoro-N-[2-(3-methoxy-4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 553439
2,2,2-trifluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 115190235
N-[2-[3-(benzylamino)-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21282392
N-[2-(4-fluorophenyl)ethyl]-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964149
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103731934
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
2-(5-acetyl-2-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 31146981
2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate?
The IUPAC name of methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate (CID 86592679) is methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate?
The canonical SMILES for methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate is COC(=O)Cc1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1OC.
What is the InChIKey of methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate?
The InChIKey is HFQANGPTOSVCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO6S/c1-29-17-8-7-16(11-14(17)12-18(25)30-2)31(27,28)15-5-3-13(4-6-15)9-10-24-19(26)20(21,22)23/h3-8,11H,9-10,12H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate?
methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate has a molecular weight of 459.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate is sourced from PubChem (CID 86592679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).