ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate

C18H17Cl3N2O5S — CID 43908719

IUPACethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H17Cl3N2O5S/c1-3-28-18(25)13-6-5-12(9-15(13)21)22-17(24)10-23(29(2,26)27)16-8-11(19)4-7-14(16)20/h4-9H,3,10H2,1-2H3,(H,22,24)
InChIKeyHCCIHONRHWCWJK-UHFFFAOYSA-N
MW479.77 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate

ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 43908719) has the molecular formula C18H17Cl3N2O5S and a molecular weight of 479.77 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID43908719
Molecular FormulaC18H17Cl3N2O5S
Molecular Weight479.77 g/mol
Exact Mass477.99
IUPAC Nameethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H17Cl3N2O5S/c1-3-28-18(25)13-6-5-12(9-15(13)21)22-17(24)10-23(29(2,26)27)16-8-11(19)4-7-14(16)20/h4-9H,3,10H2,1-2H3,(H,22,24)
InChIKeyHCCIHONRHWCWJK-UHFFFAOYSA-N
XLogP4.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.77
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 46771686
N-(3-chloro-4-methylphenyl)-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 27056713
ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)acetamide
CID 1308135
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 46764450
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 23931844
ethyl 2-chloro-5-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30393496
ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 21368330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 43908719) is ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is HCCIHONRHWCWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O5S/c1-3-28-18(25)13-6-5-12(9-15(13)21)22-17(24)10-23(29(2,26)27)16-8-11(19)4-7-14(16)20/h4-9H,3,10H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate?
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 479.77 g/mol, XLogP of 4.23, 7 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-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 43908719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).