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

C24H22Cl2N2O6S — CID 43902060

IUPACethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-34-24(30)19-14-17(10-11-20(19)26)27-23(29)15-28(21-13-16(25)9-12-22(21)33-2)35(31,32)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,27,29)
InChIKeyAYOIIAUUGYBVHU-UHFFFAOYSA-N
MW537.42 g/mol
LogP5.01
Rot. Bonds9

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

ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate (PubChem CID 43902060) has the molecular formula C24H22Cl2N2O6S and a molecular weight of 537.42 g/mol. Its IUPAC name is ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
PubChem CID43902060
Molecular FormulaC24H22Cl2N2O6S
Molecular Weight537.42 g/mol
Exact Mass536.06
IUPAC Nameethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C24H22Cl2N2O6S/c1-3-34-24(30)19-14-17(10-11-20(19)26)27-23(29)15-28(21-13-16(25)9-12-22(21)33-2)35(31,32)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,27,29)
InChIKeyAYOIIAUUGYBVHU-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

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Related Compounds

ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126033701
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1308866
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzoate
CID 28575790
ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 30305179
ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
CID 43902062
ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 28636447
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1372126
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43880647
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 30304760

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate (CID 43902060) is ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate?
The InChIKey is AYOIIAUUGYBVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O6S/c1-3-34-24(30)19-14-17(10-11-20(19)26)27-23(29)15-28(21-13-16(25)9-12-22(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 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate?
ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-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 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 43902060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).