methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C19H22N2O6S — CID 45373124

IUPACmethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H22N2O6S/c1-4-27-16-9-11-17(12-10-16)28(24,25)21(2)13-18(22)20-15-7-5-14(6-8-15)19(23)26-3/h5-12H,4,13H2,1-3H3,(H,20,22)
InChIKeyWKWGUVNHCIIOBX-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.13
Rot. Bonds8

About methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 45373124) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID45373124
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namemethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H22N2O6S/c1-4-27-16-9-11-17(12-10-16)28(24,25)21(2)13-18(22)20-15-7-5-14(6-8-15)19(23)26-3/h5-12H,4,13H2,1-3H3,(H,20,22)
InChIKeyWKWGUVNHCIIOBX-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125
dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 45373145
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434
N-(4-butylphenyl)-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373137
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
methyl 4-[[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8799418
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
4-ethoxy-N-(2-hydrazinyl-2-oxoethyl)-N-methylbenzenesulfonamide
CID 45373085
methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 2958057
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
methyl 4-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]benzoate
CID 40782403
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2709966

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 45373124) is methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is WKWGUVNHCIIOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-27-16-9-11-17(12-10-16)28(24,25)21(2)13-18(22)20-15-7-5-14(6-8-15)19(23)26-3/h5-12H,4,13H2,1-3H3,(H,20,22).
What are the key properties of methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 45373124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).