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

C23H21FN2O6S — CID 15992124

IUPACethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21FN2O6S/c1-2-32-23(27)19-10-6-17(7-11-19)15-25(16-18-8-12-20(24)13-9-18)33(30,31)22-5-3-4-21(14-22)26(28)29/h3-14H,2,15-16H2,1H3
InChIKeyJYFFDWIIWLIKMQ-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.30
Rot. Bonds9

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

ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 15992124) has the molecular formula C23H21FN2O6S and a molecular weight of 472.49 g/mol. Its IUPAC name is ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID15992124
Molecular FormulaC23H21FN2O6S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Nameethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21FN2O6S/c1-2-32-23(27)19-10-6-17(7-11-19)15-25(16-18-8-12-20(24)13-9-18)33(30,31)22-5-3-4-21(14-22)26(28)29/h3-14H,2,15-16H2,1H3
InChIKeyJYFFDWIIWLIKMQ-UHFFFAOYSA-N
XLogP4.30
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.30
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-fluorophenyl)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

Related Compounds

Ethyl 4-({benzyl[(3-nitrophenyl)sulfonyl]amino}methyl)benzoate
CID 12005641
methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate
CID 127030331
Ethyl 4-({N-[(4-fluorophenyl)methyl]4-fluorobenzenesulfonamido}methyl)benzoate
CID 4364279
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
Ethyl 4-({(4-methylbenzyl)[(3-nitrophenyl)sulfonyl]amino}methyl)benzoate
CID 12005644
(4-Nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24980253
Methyl 4-[2-fluoro-1-[methylsulfonyl-(2-nitrophenyl)sulfonylamino]ethyl]benzoate
CID 168166177
Methyl 4-[2-fluoro-1-[(2-nitrophenyl)sulfonyl-(4-nitrophenyl)sulfonylamino]ethyl]benzoate
CID 168166178
Methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 134926221
ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 134976527
methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate
CID 162399125
Ethyl 4-({N-[(4-methylphenyl)methyl]4-fluorobenzenesulfonamido}methyl)benzoate
CID 4179229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (CID 15992124) is ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is JYFFDWIIWLIKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S/c1-2-32-23(27)19-10-6-17(7-11-19)15-25(16-18-8-12-20(24)13-9-18)33(30,31)22-5-3-4-21(14-22)26(28)29/h3-14H,2,15-16H2,1H3.
What are the key properties of ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 472.49 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 15992124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).