dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate

C22H19FN2O7S2 — CID 30270471

IUPACdimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H19FN2O7S2/c1-31-21(27)14-9-10-15(22(28)32-2)17(12-14)24-19(26)13-25(18-7-4-3-6-16(18)23)34(29,30)20-8-5-11-33-20/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyRXVFGIDWMXUJLH-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.29
Rot. Bonds8

About dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 30270471) has the molecular formula C22H19FN2O7S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID30270471
Molecular FormulaC22H19FN2O7S2
Molecular Weight506.53 g/mol
Exact Mass506.06
IUPAC Namedimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H19FN2O7S2/c1-31-21(27)14-9-10-15(22(28)32-2)17(12-14)24-19(26)13-25(18-7-4-3-6-16(18)23)34(29,30)20-8-5-11-33-20/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyRXVFGIDWMXUJLH-UHFFFAOYSA-N
XLogP3.29
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 30269413
N-(2-benzoyl-4-chlorophenyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 43900835
N-ethyl-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30255328
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-propan-2-ylacetamide
CID 30255419
dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 3476638
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 30266955
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 30270304
dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 21372341
N-(3-chloro-4-methylphenyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30265197
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43900672
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 30302278
methyl 2-[(2-methoxy-2-oxoethyl)-thiophen-2-ylsulfonylamino]benzoate
CID 100548327

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate (CID 30270471) is dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1.
What is the InChIKey of dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is RXVFGIDWMXUJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O7S2/c1-31-21(27)14-9-10-15(22(28)32-2)17(12-14)24-19(26)13-25(18-7-4-3-6-16(18)23)34(29,30)20-8-5-11-33-20/h3-12H,13H2,1-2H3,(H,24,26).
What are the key properties of dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 506.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 30270471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).