ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

C26H27ClN2O5S — CID 30306211

IUPACethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C26H27ClN2O5S/c1-5-34-26(31)23-15-20(9-13-24(23)27)28-25(30)16-29(21-10-8-18(3)19(4)14-21)35(32,33)22-11-6-17(2)7-12-22/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyOSCKPPQHKLSCFH-UHFFFAOYSA-N
MW515.03 g/mol
LogP5.28
Rot. Bonds8

About ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 30306211) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID30306211
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Nameethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C26H27ClN2O5S/c1-5-34-26(31)23-15-20(9-13-24(23)27)28-25(30)16-29(21-10-8-18(3)19(4)14-21)35(32,33)22-11-6-17(2)7-12-22/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyOSCKPPQHKLSCFH-UHFFFAOYSA-N
XLogP5.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 28636447
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51343969
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371829
methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 126413122
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 43905900
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171177
methyl 2-chloro-5-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21372677
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 30306211) is ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is OSCKPPQHKLSCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-5-34-26(31)23-15-20(9-13-24(23)27)28-25(30)16-29(21-10-8-18(3)19(4)14-21)35(32,33)22-11-6-17(2)7-12-22/h6-15H,5,16H2,1-4H3,(H,28,30).
What are the key properties of ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 515.03 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30306211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).