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

C23H21FN2O6S — CID 4182886

IUPACethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H21FN2O6S/c1-2-32-23(27)19-7-3-17(4-8-19)15-25(16-18-5-9-20(24)10-6-18)33(30,31)22-13-11-21(12-14-22)26(28)29/h3-14H,2,15-16H2,1H3
InChIKeyOSALGXGBEHSYMB-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.30
Rot. Bonds9

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

ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 4182886) has the molecular formula C23H21FN2O6S and a molecular weight of 472.49 g/mol. Its IUPAC name is ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID4182886
Molecular FormulaC23H21FN2O6S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Nameethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H21FN2O6S/c1-2-32-23(27)19-7-3-17(4-8-19)15-25(16-18-5-9-20(24)10-6-18)33(30,31)22-13-11-21(12-14-22)26(28)29/h3-14H,2,15-16H2,1H3
InChIKeyOSALGXGBEHSYMB-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'}

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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-({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
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
ethyl (2S,5S)-5-tert-butyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 12177370
(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 (2S,5R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 51359197

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate (CID 4182886) is ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is OSALGXGBEHSYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S/c1-2-32-23(27)19-7-3-17(4-8-19)15-25(16-18-5-9-20(24)10-6-18)33(30,31)22-13-11-21(12-14-22)26(28)29/h3-14H,2,15-16H2,1H3.
What are the key properties of ethyl 4-[[(4-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(4-fluorophenyl)methyl-(4-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-(4-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 4182886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).