methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate

C19H22N2O6S — CID 30272698

IUPACmethyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOc1cccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O6S/c1-4-27-17-10-6-9-16(12-17)21(28(3,24)25)13-18(22)20-15-8-5-7-14(11-15)19(23)26-2/h5-12H,4,13H2,1-3H3,(H,20,22)
InChIKeyOFJHRBLKMRMQRD-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.28
Rot. Bonds8

About methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 30272698) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID30272698
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namemethyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOc1cccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O6S/c1-4-27-17-10-6-9-16(12-17)21(28(3,24)25)13-18(22)20-15-8-5-7-14(11-15)19(23)26-2/h5-12H,4,13H2,1-3H3,(H,20,22)
InChIKeyOFJHRBLKMRMQRD-UHFFFAOYSA-N
XLogP2.28
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethoxy-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 30257958
2-(3-ethoxy-N-methylsulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 30262151
N-(2,6-dimethylphenyl)-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30258396
4-[[2-(3-ethoxyanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30272647
methyl 3-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]benzoate
CID 30272715
methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539827
2-(3-ethoxy-N-methylsulfonylanilino)-N-(2-fluorophenyl)acetamide
CID 30264702
N-(2,3-dichlorophenyl)-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30270996
2-(3-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100531798
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
N-(5-chloro-2-methoxyphenyl)-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30264909
methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147599

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 30272698) is methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate is CCOc1cccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is OFJHRBLKMRMQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-27-17-10-6-9-16(12-17)21(28(3,24)25)13-18(22)20-15-8-5-7-14(11-15)19(23)26-2/h5-12H,4,13H2,1-3H3,(H,20,22).
What are the key properties of methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30272698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).