methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate

C21H17F6NO7S — CID 166682358

IUPACmethyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate
SMILESCCS(=O)(=O)c1c(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)OC)ccc(C(F)(F)F)c1C(C)=O
InChIInChI=1S/C21H17F6NO7S/c1-4-36(32,33)17-12(6-7-14(20(22,23)24)16(17)10(2)29)18(30)28-15-8-5-11(35-21(25,26)27)9-13(15)19(31)34-3/h5-9H,4H2,1-3H3,(H,28,30)
InChIKeyUDCNUSKSVYFCER-UHFFFAOYSA-N
MW541.42 g/mol
LogP4.64
Rot. Bonds7

About methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate

methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate (PubChem CID 166682358) has the molecular formula C21H17F6NO7S and a molecular weight of 541.42 g/mol. Its IUPAC name is methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate
PubChem CID166682358
Molecular FormulaC21H17F6NO7S
Molecular Weight541.42 g/mol
Exact Mass541.06
IUPAC Namemethyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate
SMILESCCS(=O)(=O)c1c(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)OC)ccc(C(F)(F)F)c1C(C)=O
InChIInChI=1S/C21H17F6NO7S/c1-4-36(32,33)17-12(6-7-14(20(22,23)24)16(17)10(2)29)18(30)28-15-8-5-11(35-21(25,26)27)9-13(15)19(31)34-3/h5-9H,4H2,1-3H3,(H,28,30)
InChIKeyUDCNUSKSVYFCER-UHFFFAOYSA-N
XLogP4.64
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097218
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
CID 59164507
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 5-methoxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 47951627
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169373254
4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158621391
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate (CID 166682358) is methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate is CCS(=O)(=O)c1c(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)OC)ccc(C(F)(F)F)c1C(C)=O.
What is the InChIKey of methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate?
The InChIKey is UDCNUSKSVYFCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO7S/c1-4-36(32,33)17-12(6-7-14(20(22,23)24)16(17)10(2)29)18(30)28-15-8-5-11(35-21(25,26)27)9-13(15)19(31)34-3/h5-9H,4H2,1-3H3,(H,28,30).
What are the key properties of methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate?
methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate has a molecular weight of 541.42 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 166682358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).