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

C25H25ClN2O5S — CID 28632452

IUPACethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-14-9-19(15-23(22)26)27-24(29)16-28(20-10-5-17(2)6-11-20)34(31,32)21-12-7-18(3)8-13-21/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyUYRQBEAASDGHEZ-UHFFFAOYSA-N
MW501.00 g/mol
LogP4.97
Rot. Bonds8

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

ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 28632452) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID28632452
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Nameethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-14-9-19(15-23(22)26)27-24(29)16-28(20-10-5-17(2)6-11-20)34(31,32)21-12-7-18(3)8-13-21/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyUYRQBEAASDGHEZ-UHFFFAOYSA-N
XLogP4.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 92682708
ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
CID 92674614
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 126413122
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 43905900
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
ethyl 4-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-2-chlorobenzoate
CID 30303931
N-(4-bromo-3-chlorophenyl)-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126256629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 28632452) is ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is UYRQBEAASDGHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-14-9-19(15-23(22)26)27-24(29)16-28(20-10-5-17(2)6-11-20)34(31,32)21-12-7-18(3)8-13-21/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 501.00 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 28632452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).