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

C24H24N2O5S — CID 1315321

IUPACmethyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H24N2O5S/c1-18-8-14-22(15-9-18)32(29,30)26(16-19-6-4-3-5-7-19)17-23(27)25-21-12-10-20(11-13-21)24(28)31-2/h3-15H,16-17H2,1-2H3,(H,25,27)
InChIKeyIZPMQHGTSIPGMN-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.61
Rot. Bonds8

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

methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 1315321) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID1315321
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Namemethyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H24N2O5S/c1-18-8-14-22(15-9-18)32(29,30)26(16-19-6-4-3-5-7-19)17-23(27)25-21-12-10-20(11-13-21)24(28)31-2/h3-15H,16-17H2,1-2H3,(H,25,27)
InChIKeyIZPMQHGTSIPGMN-UHFFFAOYSA-N
XLogP3.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate (CID 1315321) is methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is IZPMQHGTSIPGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-18-8-14-22(15-9-18)32(29,30)26(16-19-6-4-3-5-7-19)17-23(27)25-21-12-10-20(11-13-21)24(28)31-2/h3-15H,16-17H2,1-2H3,(H,25,27).
What are the key properties of methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 452.53 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 1315321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).