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

C23H22N2O6S — CID 12005641

IUPACethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-31-23(26)20-13-11-19(12-14-20)17-24(16-18-7-4-3-5-8-18)32(29,30)22-10-6-9-21(15-22)25(27)28/h3-15H,2,16-17H2,1H3
InChIKeyGPHKGYXEYKNQHK-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.16
Rot. Bonds9

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

ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 12005641) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID12005641
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Nameethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N2O6S/c1-2-31-23(26)20-13-11-19(12-14-20)17-24(16-18-7-4-3-5-8-18)32(29,30)22-10-6-9-21(15-22)25(27)28/h3-15H,2,16-17H2,1H3
InChIKeyGPHKGYXEYKNQHK-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 (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-(methoxymethyl)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 9266307
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
Methyl 4-methyl-3-{[(4-methyl-3-nitrophenyl)sulfonyl]amino}benzoate
CID 2915458
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
(4-Nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24980253
ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359195
Ethyl 2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (CID 12005641) is ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is GPHKGYXEYKNQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-2-31-23(26)20-13-11-19(12-14-20)17-24(16-18-7-4-3-5-8-18)32(29,30)22-10-6-9-21(15-22)25(27)28/h3-15H,2,16-17H2,1H3.
What are the key properties of ethyl 4-[[benzyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[benzyl-(3-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-(3-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 12005641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).