ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate

C24H24N2O6S — CID 12005644

IUPACethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O6S/c1-3-32-24(27)21-13-11-20(12-14-21)17-25(16-19-9-7-18(2)8-10-19)33(30,31)23-6-4-5-22(15-23)26(28)29/h4-15H,3,16-17H2,1-2H3
InChIKeySUXXGIOLXIRLLO-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.47
Rot. Bonds9

About ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 12005644) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID12005644
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Nameethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O6S/c1-3-32-24(27)21-13-11-20(12-14-21)17-25(16-19-9-7-18(2)8-10-19)33(30,31)23-6-4-5-22(15-23)26(28)29/h4-15H,3,16-17H2,1-2H3
InChIKeySUXXGIOLXIRLLO-UHFFFAOYSA-N
XLogP4.47
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (CID 12005644) is ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is SUXXGIOLXIRLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-3-32-24(27)21-13-11-20(12-14-21)17-25(16-19-9-7-18(2)8-10-19)33(30,31)23-6-4-5-22(15-23)26(28)29/h4-15H,3,16-17H2,1-2H3.
What are the key properties of ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 468.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-methylphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 12005644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).