ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate

C24H22Cl2N2O6S — CID 43902062

IUPACethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-34-24(30)16-9-11-20(19(26)13-16)27-23(29)15-28(21-14-17(25)10-12-22(21)33-2)35(31,32)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,27,29)
InChIKeyXLGWLLHINKMYBF-UHFFFAOYSA-N
MW537.42 g/mol
LogP5.01
Rot. Bonds9

About ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate

ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate (PubChem CID 43902062) has the molecular formula C24H22Cl2N2O6S and a molecular weight of 537.42 g/mol. Its IUPAC name is ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
PubChem CID43902062
Molecular FormulaC24H22Cl2N2O6S
Molecular Weight537.42 g/mol
Exact Mass536.06
IUPAC Nameethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-34-24(30)16-9-11-20(19(26)13-16)27-23(29)15-28(21-14-17(25)10-12-22(21)33-2)35(31,32)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,27,29)
InChIKeyXLGWLLHINKMYBF-UHFFFAOYSA-N
XLogP5.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate with MolForge

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Related Compounds

ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 43902551
ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928
ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
CID 30304036
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1372126
ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 43902060
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(5-chloro-2-methylphenyl)acetamide
CID 51344748
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1308866
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126033701
ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 92647242
ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 994330
ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
CID 30305481
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1102414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate (CID 43902062) is ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate?
The InChIKey is XLGWLLHINKMYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O6S/c1-3-34-24(30)16-9-11-20(19(26)13-16)27-23(29)15-28(21-14-17(25)10-12-22(21)33-2)35(31,32)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate?
ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate has a molecular weight of 537.42 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate is sourced from PubChem (CID 43902062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).