dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate

C20H21ClN2O7S — CID 126276858

IUPACdimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C20H21ClN2O7S/c1-12-9-14(21)6-8-17(12)23(31(4,27)28)11-18(24)22-16-10-13(19(25)29-2)5-7-15(16)20(26)30-3/h5-10H,11H2,1-4H3,(H,22,24)
InChIKeyHDUMVPSRLJYJDP-UHFFFAOYSA-N
MW468.92 g/mol
LogP2.63
Rot. Bonds7

About dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 126276858) has the molecular formula C20H21ClN2O7S and a molecular weight of 468.92 g/mol. Its IUPAC name is dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID126276858
Molecular FormulaC20H21ClN2O7S
Molecular Weight468.92 g/mol
Exact Mass468.08
IUPAC Namedimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C20H21ClN2O7S/c1-12-9-14(21)6-8-17(12)23(31(4,27)28)11-18(24)22-16-10-13(19(25)29-2)5-7-15(16)20(26)30-3/h5-10H,11H2,1-4H3,(H,22,24)
InChIKeyHDUMVPSRLJYJDP-UHFFFAOYSA-N
XLogP2.63
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126256600
dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 3476638
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342871
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371834
dimethyl 2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126414254
methyl 3-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1311422
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 1098011
methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2212453
methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2228942
dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate
CID 100743483
dimethyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,4-dicarboxylate
CID 22388140
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate (CID 126276858) is dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)c1.
What is the InChIKey of dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is HDUMVPSRLJYJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7S/c1-12-9-14(21)6-8-17(12)23(31(4,27)28)11-18(24)22-16-10-13(19(25)29-2)5-7-15(16)20(26)30-3/h5-10H,11H2,1-4H3,(H,22,24).
What are the key properties of dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 468.92 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 126276858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).