ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate

C25H26N2O6S — CID 2222345

IUPACethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H26N2O6S/c1-3-32-25(29)20-9-11-21(12-10-20)26-24(28)17-27(34(2,30)31)22-13-15-23(16-14-22)33-18-19-7-5-4-6-8-19/h4-16H,3,17-18H2,1-2H3,(H,26,28)
InChIKeyAZFVHWFBXOXBLM-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.85
Rot. Bonds10

About ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate

ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate (PubChem CID 2222345) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate
PubChem CID2222345
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Nameethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H26N2O6S/c1-3-32-25(29)20-9-11-21(12-10-20)26-24(28)17-27(34(2,30)31)22-13-15-23(16-14-22)33-18-19-7-5-4-6-8-19/h4-16H,3,17-18H2,1-2H3,(H,26,28)
InChIKeyAZFVHWFBXOXBLM-UHFFFAOYSA-N
XLogP3.85
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
2-(3-methyl-N-methylsulfonylanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51342544
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502718
(4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid
CID 174743808
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 1362820
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 23792597
N-(4-phenylmethoxyphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30266049
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519657
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2224754
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate
CID 30130866

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate (CID 2222345) is ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate?
The InChIKey is AZFVHWFBXOXBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-3-32-25(29)20-9-11-21(12-10-20)26-24(28)17-27(34(2,30)31)22-13-15-23(16-14-22)33-18-19-7-5-4-6-8-19/h4-16H,3,17-18H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate?
ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate has a molecular weight of 482.56 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate is sourced from PubChem (CID 2222345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).