methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate

C27H30N2O5S — CID 21373146

IUPACmethyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H30N2O5S/c1-18-10-12-22(13-11-18)16-29(35(32,33)26-20(3)14-19(2)15-21(26)4)17-25(30)28-24-9-7-6-8-23(24)27(31)34-5/h6-15H,16-17H2,1-5H3,(H,28,30)
InChIKeyADMUJNNZYYCPAO-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.54
Rot. Bonds8

About methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate

methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 21373146) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID21373146
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Namemethyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H30N2O5S/c1-18-10-12-22(13-11-18)16-29(35(32,33)26-20(3)14-19(2)15-21(26)4)17-25(30)28-24-9-7-6-8-23(24)27(31)34-5/h6-15H,16-17H2,1-5H3,(H,28,30)
InChIKeyADMUJNNZYYCPAO-UHFFFAOYSA-N
XLogP4.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126371925
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 126067641
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-methoxyphenyl)acetamide
CID 126063500
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-fluorophenyl)acetamide
CID 5044769
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 21373137
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-phenylacetamide
CID 4228257
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 28546584
methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate
CID 9339387
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 126068356
N-[(4-methylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4211690
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2,6-dimethylphenyl)acetamide
CID 4185982
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate (CID 21373146) is methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is ADMUJNNZYYCPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-18-10-12-22(13-11-18)16-29(35(32,33)26-20(3)14-19(2)15-21(26)4)17-25(30)28-24-9-7-6-8-23(24)27(31)34-5/h6-15H,16-17H2,1-5H3,(H,28,30).
What are the key properties of methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 494.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 21373146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).