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

C19H18F3NO6S — CID 86592680

IUPACmethyl 2-[2-hydroxy-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)ccc1O
InChIInChI=1S/C19H18F3NO6S/c1-29-17(25)11-13-10-15(6-7-16(13)24)30(27,28)14-4-2-12(3-5-14)8-9-23-18(26)19(20,21)22/h2-7,10,24H,8-9,11H2,1H3,(H,23,26)
InChIKeyLDHTYBJCAIGGFT-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.16
Rot. Bonds7

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

methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate (PubChem CID 86592680) has the molecular formula C19H18F3NO6S and a molecular weight of 445.42 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
PubChem CID86592680
Molecular FormulaC19H18F3NO6S
Molecular Weight445.42 g/mol
Exact Mass445.08
IUPAC Namemethyl 2-[2-hydroxy-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)ccc1O
InChIInChI=1S/C19H18F3NO6S/c1-29-17(25)11-13-10-15(6-7-16(13)24)30(27,28)14-4-2-12(3-5-14)8-9-23-18(26)19(20,21)22/h2-7,10,24H,8-9,11H2,1H3,(H,23,26)
InChIKeyLDHTYBJCAIGGFT-UHFFFAOYSA-N
XLogP2.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592679
[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-(4-hydroxy-3-nitrophenyl)ethyl]acetamide
CID 596770
2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 91661460
N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 22906098
2,2,2-trifluoro-N-[2-(4-propanoylphenyl)ethyl]acetamide
CID 57296109
2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838
2,2,2-trifluoro-N-[2-(3-methoxy-4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 553439
N-[2-[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 53465746
2,2,2-trifluoro-N-(2-naphthalen-2-ylethyl)acetamide
CID 19963458
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate?
The IUPAC name of methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate (CID 86592680) is methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate?
The canonical SMILES for methyl 2-[2-hydroxy-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)ccc1O.
What is the InChIKey of methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate?
The InChIKey is LDHTYBJCAIGGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO6S/c1-29-17(25)11-13-10-15(6-7-16(13)24)30(27,28)14-4-2-12(3-5-14)8-9-23-18(26)19(20,21)22/h2-7,10,24H,8-9,11H2,1H3,(H,23,26).
What are the key properties of methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate?
methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate has a molecular weight of 445.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate is sourced from PubChem (CID 86592680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).