ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate

C24H24N2O6S — CID 3582647

IUPACethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H24N2O6S/c1-3-32-24(27)20-10-8-19(9-11-20)16-25(17-21-7-5-4-6-18(21)2)33(30,31)23-14-12-22(13-15-23)26(28)29/h4-15H,3,16-17H2,1-2H3
InChIKeyIYJLNDCRKJBGHU-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.47
Rot. Bonds9

About ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 3582647) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID3582647
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Nameethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H24N2O6S/c1-3-32-24(27)20-10-8-19(9-11-20)16-25(17-21-7-5-4-6-18(21)2)33(30,31)23-14-12-22(13-15-23)26(28)29/h4-15H,3,16-17H2,1-2H3
InChIKeyIYJLNDCRKJBGHU-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate (CID 3582647) is ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is IYJLNDCRKJBGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-3-32-24(27)20-10-8-19(9-11-20)16-25(17-21-7-5-4-6-18(21)2)33(30,31)23-14-12-22(13-15-23)26(28)29/h4-15H,3,16-17H2,1-2H3.
What are the key properties of ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(2-methylphenyl)methyl-(4-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-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 3582647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).