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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Related Compounds

Methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
CID 137349318
benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
CID 162647484
4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
CID 1300264
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765
Methyl 4-({[1-(methylsulfonyl)piperidin-3-yl]carbonyl}amino)benzoate
CID 4234809
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165
4-[2-(4-o-Tolyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 605044
Ethyl 4-(3-{[4-(ethoxycarbonyl)phenyl]amino}-5-(4-fluorophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-YL)benzoate
CID 4027768
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
Ethyl 4-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)benzoate
CID 1071005
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816

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).