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

C30H28N2O6S — CID 17247430

IUPACmethyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H28N2O6S/c1-22-12-18-26(19-13-22)39(35,36)32(20-23-8-4-3-5-9-23)24-14-16-25(17-15-24)38-21-29(33)31-28-11-7-6-10-27(28)30(34)37-2/h3-19H,20-21H2,1-2H3,(H,31,33)
InChIKeyZMUJIZFZTUEKFY-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.19
Rot. Bonds10

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

methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate (PubChem CID 17247430) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate
PubChem CID17247430
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Namemethyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H28N2O6S/c1-22-12-18-26(19-13-22)39(35,36)32(20-23-8-4-3-5-9-23)24-14-16-25(17-15-24)38-21-29(33)31-28-11-7-6-10-27(28)30(34)37-2/h3-19H,20-21H2,1-2H3,(H,31,33)
InChIKeyZMUJIZFZTUEKFY-UHFFFAOYSA-N
XLogP5.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 17247458
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4-difluorophenyl)acetamide
CID 92649336
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
N-(3-acetamidophenyl)-2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247460
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-ethoxypropyl)acetamide
CID 17247450
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide
CID 17247484
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 99961161
2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-phenylacetamide
CID 17247287
methyl 2-[[2-(4-phenylphenoxy)acetyl]amino]benzoate
CID 1183013
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide
CID 17247451
N-(4-acetamidophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247535
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 17247518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate (CID 17247430) is methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate?
The InChIKey is ZMUJIZFZTUEKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-22-12-18-26(19-13-22)39(35,36)32(20-23-8-4-3-5-9-23)24-14-16-25(17-15-24)38-21-29(33)31-28-11-7-6-10-27(28)30(34)37-2/h3-19H,20-21H2,1-2H3,(H,31,33).
What are the key properties of methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate?
methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate has a molecular weight of 544.63 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 17247430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).