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

C19H21ClN2O5S — CID 28635600

IUPACethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C19H21ClN2O5S/c1-4-27-19(24)16-11-14(7-10-17(16)20)21-18(23)12-22(28(3,25)26)15-8-5-13(2)6-9-15/h5-11H,4,12H2,1-3H3,(H,21,23)
InChIKeyDYZILFWQVQMPQT-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.23
Rot. Bonds7

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

ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 28635600) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID28635600
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Nameethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C19H21ClN2O5S/c1-4-27-19(24)16-11-14(7-10-17(16)20)21-18(23)12-22(28(3,25)26)15-8-5-13(2)6-9-15/h5-11H,4,12H2,1-3H3,(H,21,23)
InChIKeyDYZILFWQVQMPQT-UHFFFAOYSA-N
XLogP3.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 46764450
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
ethyl 2-chloro-5-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30393496
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
CID 92681248
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 28635600) is ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is DYZILFWQVQMPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-4-27-19(24)16-11-14(7-10-17(16)20)21-18(23)12-22(28(3,25)26)15-8-5-13(2)6-9-15/h5-11H,4,12H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 424.91 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 28635600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).