methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate

C24H23BrN2O5S — CID 69323057

IUPACmethyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C(N)=O)c2ccccc2)S(=O)(=O)c2ccc(Br)cc2C)cc1
InChIInChI=1S/C24H23BrN2O5S/c1-16-14-20(25)12-13-21(16)33(30,31)27(22(23(26)28)18-6-4-3-5-7-18)15-17-8-10-19(11-9-17)24(29)32-2/h3-14,22H,15H2,1-2H3,(H2,26,28)
InChIKeyNAZGENPIAVGCFM-UHFFFAOYSA-N
MW531.43 g/mol
LogP3.96
Rot. Bonds8

About methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate

methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 69323057) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate
PubChem CID69323057
Molecular FormulaC24H23BrN2O5S
Molecular Weight531.43 g/mol
Exact Mass530.05
IUPAC Namemethyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C(N)=O)c2ccccc2)S(=O)(=O)c2ccc(Br)cc2C)cc1
InChIInChI=1S/C24H23BrN2O5S/c1-16-14-20(25)12-13-21(16)33(30,31)27(22(23(26)28)18-6-4-3-5-7-18)15-17-8-10-19(11-9-17)24(29)32-2/h3-14,22H,15H2,1-2H3,(H2,26,28)
InChIKeyNAZGENPIAVGCFM-UHFFFAOYSA-N
XLogP3.96
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 69318790
dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352617
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate
CID 175237743
methyl 3-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]-4-chlorobenzoate
CID 35299124
3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 21075529
methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608966
methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate
CID 75396161
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
2-[(4-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 42895030
methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate
CID 64567093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate (CID 69323057) is methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C(C(N)=O)c2ccccc2)S(=O)(=O)c2ccc(Br)cc2C)cc1.
What is the InChIKey of methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate?
The InChIKey is NAZGENPIAVGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-16-14-20(25)12-13-21(16)33(30,31)27(22(23(26)28)18-6-4-3-5-7-18)15-17-8-10-19(11-9-17)24(29)32-2/h3-14,22H,15H2,1-2H3,(H2,26,28).
What are the key properties of methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate?
methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 531.43 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 69323057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).