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

C24H22Cl2N2O5S — CID 30305179

IUPACethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C24H22Cl2N2O5S/c1-3-33-24(30)19-14-17(12-13-21(19)26)27-23(29)15-28(22-11-7-10-20(25)16(22)2)34(31,32)18-8-5-4-6-9-18/h4-14H,3,15H2,1-2H3,(H,27,29)
InChIKeyPZRWIHKBUMJUKW-UHFFFAOYSA-N
MW521.42 g/mol
LogP5.31
Rot. Bonds8

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

ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate (PubChem CID 30305179) has the molecular formula C24H22Cl2N2O5S and a molecular weight of 521.42 g/mol. Its IUPAC name is ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate
PubChem CID30305179
Molecular FormulaC24H22Cl2N2O5S
Molecular Weight521.42 g/mol
Exact Mass520.06
IUPAC Nameethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C24H22Cl2N2O5S/c1-3-33-24(30)19-14-17(12-13-21(19)26)27-23(29)15-28(22-11-7-10-20(25)16(22)2)34(31,32)18-8-5-4-6-9-18/h4-14H,3,15H2,1-2H3,(H,27,29)
InChIKeyPZRWIHKBUMJUKW-UHFFFAOYSA-N
XLogP5.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(3,4-dichlorophenyl)acetamide
CID 21371863
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzoate
CID 28575790
ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 43902060
ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 28636447
ethyl 4-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-2-chlorobenzoate
CID 30303931
ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 30304760
methyl 5-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 2206174
methyl 5-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 21371915
ethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 92677264
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30172682
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880869
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate (CID 30305179) is ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate?
The InChIKey is PZRWIHKBUMJUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S/c1-3-33-24(30)19-14-17(12-13-21(19)26)27-23(29)15-28(22-11-7-10-20(25)16(22)2)34(31,32)18-8-5-4-6-9-18/h4-14H,3,15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate?
ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate has a molecular weight of 521.42 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 30305179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).