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

C19H21ClN2O6S — CID 126317794

IUPACmethyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(=O)OC)c1)S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O6S/c1-4-28-17-8-6-5-7-16(17)22(29(3,25)26)12-18(23)21-13-9-10-15(20)14(11-13)19(24)27-2/h5-11H,4,12H2,1-3H3,(H,21,23)
InChIKeyGROBUXFIKPOYPT-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.93
Rot. Bonds8

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

methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 126317794) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID126317794
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Namemethyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(=O)OC)c1)S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O6S/c1-4-28-17-8-6-5-7-16(17)22(29(3,25)26)12-18(23)21-13-9-10-15(20)14(11-13)19(24)27-2/h5-11H,4,12H2,1-3H3,(H,21,23)
InChIKeyGROBUXFIKPOYPT-UHFFFAOYSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126318297
N-(3-bromophenyl)-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 1098136
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 4155954
N-(4-cyanophenyl)-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 113155262
ethyl 2-chloro-5-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30393496
ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 46771686
methyl 5-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 2206174
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 21372080
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 3335724
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 126317794) is methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate is CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(=O)OC)c1)S(C)(=O)=O.
What is the InChIKey of methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is GROBUXFIKPOYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-4-28-17-8-6-5-7-16(17)22(29(3,25)26)12-18(23)21-13-9-10-15(20)14(11-13)19(24)27-2/h5-11H,4,12H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 440.91 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 126317794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).