methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

C24H22Cl2N2O5S — CID 21371834

IUPACmethyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C24H22Cl2N2O5S/c1-15-4-8-19(9-5-15)34(31,32)28(22-11-7-18(25)12-16(22)2)14-23(29)27-21-13-17(24(30)33-3)6-10-20(21)26/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyDPZWBIXPKHSKIU-UHFFFAOYSA-N
MW521.42 g/mol
LogP5.23
Rot. Bonds7

About methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 21371834) has the molecular formula C24H22Cl2N2O5S and a molecular weight of 521.42 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID21371834
Molecular FormulaC24H22Cl2N2O5S
Molecular Weight521.42 g/mol
Exact Mass520.06
IUPAC Namemethyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C24H22Cl2N2O5S/c1-15-4-8-19(9-5-15)34(31,32)28(22-11-7-18(25)12-16(22)2)14-23(29)27-21-13-17(24(30)33-3)6-10-20(21)26/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyDPZWBIXPKHSKIU-UHFFFAOYSA-N
XLogP5.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 3476638
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
CID 30172343
N-(5-chloro-2-methylphenyl)-2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1337126
N-(5-chloro-2-methoxyphenyl)-2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2278698
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 30172363
dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126276858
N-(4-chloro-2-methylphenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1337881
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
CID 30172406
N-(2,5-dichlorophenyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2206870
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2278594
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 2279264

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 21371834) is methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is DPZWBIXPKHSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S/c1-15-4-8-19(9-5-15)34(31,32)28(22-11-7-18(25)12-16(22)2)14-23(29)27-21-13-17(24(30)33-3)6-10-20(21)26/h4-13H,14H2,1-3H3,(H,27,29).
What are the key properties of methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 521.42 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 21371834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).