dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate

C25H23ClN2O7S — CID 3476638

IUPACdimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H23ClN2O7S/c1-16-6-4-5-7-22(16)28(36(32,33)19-11-9-18(26)10-12-19)15-23(29)27-21-14-17(24(30)34-2)8-13-20(21)25(31)35-3/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyQGRMFWWDUOICQY-UHFFFAOYSA-N
MW530.99 g/mol
LogP4.06
Rot. Bonds8

About dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 3476638) has the molecular formula C25H23ClN2O7S and a molecular weight of 530.99 g/mol. Its IUPAC name is dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID3476638
Molecular FormulaC25H23ClN2O7S
Molecular Weight530.99 g/mol
Exact Mass530.09
IUPAC Namedimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H23ClN2O7S/c1-16-6-4-5-7-22(16)28(36(32,33)19-11-9-18(26)10-12-19)15-23(29)27-21-14-17(24(30)34-2)8-13-20(21)25(31)35-3/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyQGRMFWWDUOICQY-UHFFFAOYSA-N
XLogP4.06
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 21372341
dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126276858
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371834
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
N-(4-chloro-2-methylphenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1337881
N-(5-chloro-2-methylphenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1248067
dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126256600
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2-phenylphenyl)acetamide
CID 1265574
dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 30270471
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzoate
CID 28575790
dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 126272010
methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30172009

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate (CID 3476638) is dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is QGRMFWWDUOICQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O7S/c1-16-6-4-5-7-22(16)28(36(32,33)19-11-9-18(26)10-12-19)15-23(29)27-21-14-17(24(30)34-2)8-13-20(21)25(31)35-3/h4-14H,15H2,1-3H3,(H,27,29).
What are the key properties of dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 530.99 g/mol, XLogP of 4.06, 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-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3476638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).