methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate

C25H23F3N2O5S — CID 28589910

IUPACmethyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H23F3N2O5S/c1-16-7-11-21(12-8-16)36(33,34)30(20-6-4-5-19(14-20)25(26,27)28)15-23(31)29-22-13-18(24(32)35-3)10-9-17(22)2/h4-14H,15H2,1-3H3,(H,29,31)
InChIKeyUKVZAHFINYBFPI-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.94
Rot. Bonds7

About methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate

methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate (PubChem CID 28589910) has the molecular formula C25H23F3N2O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
PubChem CID28589910
Molecular FormulaC25H23F3N2O5S
Molecular Weight520.53 g/mol
Exact Mass520.13
IUPAC Namemethyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H23F3N2O5S/c1-16-7-11-21(12-8-16)36(33,34)30(20-6-4-5-19(14-20)25(26,27)28)15-23(31)29-22-13-18(24(32)35-3)10-9-17(22)2/h4-14H,15H2,1-3H3,(H,29,31)
InChIKeyUKVZAHFINYBFPI-UHFFFAOYSA-N
XLogP4.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate with MolForge

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Related Compounds

dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 126272010
methyl 3-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 2227268
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 1312734
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
N-(2,5-dimethylphenyl)-2-[N-(2-methoxy-5-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 5006626
methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1318300
N-(3-fluorophenyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126032178
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]acetamide
CID 4125754
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1356995
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43902455
methyl 3-[[2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30266507

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate (CID 28589910) is methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate?
The InChIKey is UKVZAHFINYBFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5S/c1-16-7-11-21(12-8-16)36(33,34)30(20-6-4-5-19(14-20)25(26,27)28)15-23(31)29-22-13-18(24(32)35-3)10-9-17(22)2/h4-14H,15H2,1-3H3,(H,29,31).
What are the key properties of methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate has a molecular weight of 520.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 28589910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).