methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate

C21H17F6NO6S — CID 167097312

IUPACmethyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C21H17F6NO6S/c1-4-35(32,33)17-10-13(21(25,26)27)5-7-14(17)18(30)28(11(2)29)16-8-6-12(20(22,23)24)9-15(16)19(31)34-3/h5-10H,4H2,1-3H3
InChIKeyWBVJWZINANSKRD-UHFFFAOYSA-N
MW525.42 g/mol
LogP4.50
Rot. Bonds5

About methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate

methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate (PubChem CID 167097312) has the molecular formula C21H17F6NO6S and a molecular weight of 525.42 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate
PubChem CID167097312
Molecular FormulaC21H17F6NO6S
Molecular Weight525.42 g/mol
Exact Mass525.07
IUPAC Namemethyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C21H17F6NO6S/c1-4-35(32,33)17-10-13(21(25,26)27)5-7-14(17)18(30)28(11(2)29)16-8-6-12(20(22,23)24)9-15(16)19(31)34-3/h5-10H,4H2,1-3H3
InChIKeyWBVJWZINANSKRD-UHFFFAOYSA-N
XLogP4.50
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 134509855
methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097286
methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097298
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097218
methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
CID 141413028
ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate
CID 129248575
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide
CID 118535362
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate (CID 167097312) is methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate?
The InChIKey is WBVJWZINANSKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO6S/c1-4-35(32,33)17-10-13(21(25,26)27)5-7-14(17)18(30)28(11(2)29)16-8-6-12(20(22,23)24)9-15(16)19(31)34-3/h5-10H,4H2,1-3H3.
What are the key properties of methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate?
methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate has a molecular weight of 525.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 167097312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).