ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate

C26H28N2O5S — CID 1333816

IUPACethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-4-33-26(30)22-11-13-23(14-12-22)27-25(29)18-28(17-21-9-5-19(2)6-10-21)34(31,32)24-15-7-20(3)8-16-24/h5-16H,4,17-18H2,1-3H3,(H,27,29)
InChIKeyWFGMLSXKFJJODG-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.31
Rot. Bonds9

About ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate

ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 1333816) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID1333816
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nameethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-4-33-26(30)22-11-13-23(14-12-22)27-25(29)18-28(17-21-9-5-19(2)6-10-21)34(31,32)24-15-7-20(3)8-16-24/h5-16H,4,17-18H2,1-3H3,(H,27,29)
InChIKeyWFGMLSXKFJJODG-UHFFFAOYSA-N
XLogP4.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126072579
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126201587
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-ethoxyphenyl)acetamide
CID 2173217
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126063548
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
N-(4-acetamidophenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083352
2-[4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793272
ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100795858
ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100790203
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate (CID 1333816) is ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is WFGMLSXKFJJODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-4-33-26(30)22-11-13-23(14-12-22)27-25(29)18-28(17-21-9-5-19(2)6-10-21)34(31,32)24-15-7-20(3)8-16-24/h5-16H,4,17-18H2,1-3H3,(H,27,29).
What are the key properties of ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 480.59 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 1333816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).