ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate

C26H28N2O5S — CID 4182816

IUPACethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-4-33-26(30)23-11-9-22(10-12-23)18-28(17-21-7-5-19(2)6-8-21)34(31,32)25-15-13-24(14-16-25)27-20(3)29/h5-16H,4,17-18H2,1-3H3,(H,27,29)
InChIKeyQZIGYCAIJNZJEU-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.52
Rot. Bonds9

About ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate

ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate (PubChem CID 4182816) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
PubChem CID4182816
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nameethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-4-33-26(30)23-11-9-22(10-12-23)18-28(17-21-7-5-19(2)6-8-21)34(31,32)25-15-13-24(14-16-25)27-20(3)29/h5-16H,4,17-18H2,1-3H3,(H,27,29)
InChIKeyQZIGYCAIJNZJEU-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate (CID 4182816) is ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The InChIKey is QZIGYCAIJNZJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-4-33-26(30)23-11-9-22(10-12-23)18-28(17-21-7-5-19(2)6-8-21)34(31,32)25-15-13-24(14-16-25)27-20(3)29/h5-16H,4,17-18H2,1-3H3,(H,27,29).
What are the key properties of ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate has a molecular weight of 480.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 4182816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).