ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate

C25H25ClN2O6S — CID 30130866

IUPACethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-3-33-25(30)18-8-10-20(11-9-18)27-24(29)17-34-22-14-12-21(13-15-22)28(35(2,31)32)16-19-6-4-5-7-23(19)26/h4-15H,3,16-17H2,1-2H3,(H,27,29)
InChIKeyYLEHWUDKJZERKY-UHFFFAOYSA-N
MW517.00 g/mol
LogP4.50
Rot. Bonds10

About ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate (PubChem CID 30130866) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate
PubChem CID30130866
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Nameethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-3-33-25(30)18-8-10-20(11-9-18)27-24(29)17-34-22-14-12-21(13-15-22)28(35(2,31)32)16-19-6-4-5-7-23(19)26/h4-15H,3,16-17H2,1-2H3,(H,27,29)
InChIKeyYLEHWUDKJZERKY-UHFFFAOYSA-N
XLogP4.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 1281132
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 30130962
N-(2-chlorophenyl)-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30130762
N-(3-acetylphenyl)-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30130872
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-propan-2-ylacetamide
CID 30130619
ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 30130967
N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129821
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-phenoxyphenyl)benzamide
CID 28589773
ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate
CID 2222345
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methoxyethyl)acetamide
CID 30130659
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-cycloheptylacetamide
CID 30130647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate (CID 30130866) is ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate?
The InChIKey is YLEHWUDKJZERKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-3-33-25(30)18-8-10-20(11-9-18)27-24(29)17-34-22-14-12-21(13-15-22)28(35(2,31)32)16-19-6-4-5-7-23(19)26/h4-15H,3,16-17H2,1-2H3,(H,27,29).
What are the key properties of ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate has a molecular weight of 517.00 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 30130866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).