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

C25H25ClN2O5S — CID 126413122

IUPACmethyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25ClN2O5S/c1-4-18-7-10-20(11-8-18)28(34(31,32)21-12-5-17(2)6-13-21)16-24(29)27-19-9-14-23(26)22(15-19)25(30)33-3/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyLLEUJMSWTNMWJZ-UHFFFAOYSA-N
MW501.00 g/mol
LogP4.83
Rot. Bonds8

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

methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 126413122) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID126413122
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Namemethyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25ClN2O5S/c1-4-18-7-10-20(11-8-18)28(34(31,32)21-12-5-17(2)6-13-21)16-24(29)27-19-9-14-23(26)22(15-19)25(30)33-3/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyLLEUJMSWTNMWJZ-UHFFFAOYSA-N
XLogP4.83
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 ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-chloro-5-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21372677
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371829
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(4-ethylphenyl)acetamide
CID 3316873
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 126032259
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
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 1320251
methyl 5-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 21371915
N-(3,4-dichlorophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126341497

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 126413122) is methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is CCc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is LLEUJMSWTNMWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-4-18-7-10-20(11-8-18)28(34(31,32)21-12-5-17(2)6-13-21)16-24(29)27-19-9-14-23(26)22(15-19)25(30)33-3/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 501.00 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 126413122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).