ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate

C26H25F3N2O6S — CID 161238220

IUPACethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CS(=O)(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)cc1
InChIInChI=1S/C26H25F3N2O6S/c1-3-36-24(32)15-37-22-12-5-18(6-13-22)16-38(34,35)23-14-21(9-4-17(23)2)31-25(33)30-20-10-7-19(8-11-20)26(27,28)29/h4-14H,3,15-16H2,1-2H3,(H2,30,31,33)
InChIKeyYGBRBPFGKAVWER-UHFFFAOYSA-N
MW550.56 g/mol
LogP5.57
Rot. Bonds9

About ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate

ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate (PubChem CID 161238220) has the molecular formula C26H25F3N2O6S and a molecular weight of 550.56 g/mol. Its IUPAC name is ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate
PubChem CID161238220
Molecular FormulaC26H25F3N2O6S
Molecular Weight550.56 g/mol
Exact Mass550.14
IUPAC Nameethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CS(=O)(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)cc1
InChIInChI=1S/C26H25F3N2O6S/c1-3-36-24(32)15-37-22-12-5-18(6-13-22)16-38(34,35)23-14-21(9-4-17(23)2)31-25(33)30-20-10-7-19(8-11-20)26(27,28)29/h4-14H,3,15-16H2,1-2H3,(H2,30,31,33)
InChIKeyYGBRBPFGKAVWER-UHFFFAOYSA-N
XLogP5.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate with MolForge

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Related Compounds

[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 8510085
1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51130123
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
CID 161393431
1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea
CID 159292484
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
CID 137483088
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
N-[4-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfamoyl]phenyl]acetamide
CID 31113542
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate (CID 161238220) is ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate is CCOC(=O)COc1ccc(CS(=O)(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)cc1.
What is the InChIKey of ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate?
The InChIKey is YGBRBPFGKAVWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O6S/c1-3-36-24(32)15-37-22-12-5-18(6-13-22)16-38(34,35)23-14-21(9-4-17(23)2)31-25(33)30-20-10-7-19(8-11-20)26(27,28)29/h4-14H,3,15-16H2,1-2H3,(H2,30,31,33).
What are the key properties of ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate?
ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate has a molecular weight of 550.56 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate is sourced from PubChem (CID 161238220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).