dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate

C26H23F3N2O7S — CID 126272010

IUPACdimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H23F3N2O7S/c1-16-7-10-20(11-8-16)39(35,36)31(19-6-4-5-18(14-19)26(27,28)29)15-23(32)30-22-13-17(24(33)37-2)9-12-21(22)25(34)38-3/h4-14H,15H2,1-3H3,(H,30,32)
InChIKeyWEPRDFILQRKUEP-UHFFFAOYSA-N
MW564.54 g/mol
LogP4.42
Rot. Bonds8

About dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 126272010) has the molecular formula C26H23F3N2O7S and a molecular weight of 564.54 g/mol. Its IUPAC name is dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID126272010
Molecular FormulaC26H23F3N2O7S
Molecular Weight564.54 g/mol
Exact Mass564.12
IUPAC Namedimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H23F3N2O7S/c1-16-7-10-20(11-8-16)39(35,36)31(19-6-4-5-18(14-19)26(27,28)29)15-23(32)30-22-13-17(24(33)37-2)9-12-21(22)25(34)38-3/h4-14H,15H2,1-3H3,(H,30,32)
InChIKeyWEPRDFILQRKUEP-UHFFFAOYSA-N
XLogP4.42
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 28589910
dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 21372341
N-(3-fluorophenyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126032178
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
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
N-[(2S)-3-methylbutan-2-yl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 100562884
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-pyridin-3-ylacetamide
CID 1000015
N-[(2-methylphenyl)methyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1339113
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1363486
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2286892

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate (CID 126272010) is dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is WEPRDFILQRKUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O7S/c1-16-7-10-20(11-8-16)39(35,36)31(19-6-4-5-18(14-19)26(27,28)29)15-23(32)30-22-13-17(24(33)37-2)9-12-21(22)25(34)38-3/h4-14H,15H2,1-3H3,(H,30,32).
What are the key properties of dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 564.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 126272010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).