ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate

C23H22N2O6S — CID 5012808

IUPACethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-31-23(26)20-10-8-19(9-11-20)17-24(16-18-6-4-3-5-7-18)32(29,30)22-14-12-21(13-15-22)25(27)28/h3-15H,2,16-17H2,1H3
InChIKeyGZRJLIIDUJGMJF-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.16
Rot. Bonds9

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

ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 5012808) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID5012808
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Nameethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-31-23(26)20-10-8-19(9-11-20)17-24(16-18-6-4-3-5-7-18)32(29,30)22-14-12-21(13-15-22)25(27)28/h3-15H,2,16-17H2,1H3
InChIKeyGZRJLIIDUJGMJF-UHFFFAOYSA-N
XLogP4.16
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.16
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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Related Compounds

Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
Ethyl 4-({benzyl[(4-nitrophenyl)sulfonyl]amino}methyl)cyclohexanecarboxylate
CID 5323261
Ethyl 4-({(2-methylbenzyl)[(4-nitrophenyl)sulfonyl]amino}methyl)cyclohexanecarboxylate
CID 5323293
Ethyl 4-({benzyl[(3-nitrophenyl)sulfonyl]amino}methyl)benzoate
CID 12005641
ethyl (2S,5R)-5-ethyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359196
methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate
CID 127030331
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
[3-(Dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 4850229
Ethyl 4-[(N-benzyl4-methylbenzenesulfonamido)methyl]benzoate
CID 5012809
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610158
Ethyl 4-({(4-methylbenzyl)[(3-nitrophenyl)sulfonyl]amino}methyl)benzoate
CID 12005644
ethyl (2S,5S)-5-tert-butyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 12177370

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate (CID 5012808) is ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is GZRJLIIDUJGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-2-31-23(26)20-10-8-19(9-11-20)17-24(16-18-6-4-3-5-7-18)32(29,30)22-14-12-21(13-15-22)25(27)28/h3-15H,2,16-17H2,1H3.
What are the key properties of ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 454.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 5012808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).