ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate

C24H21FN2O5S — CID 25352936

IUPACethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C24H21FN2O5S/c1-2-32-23(28)16-5-17-3-10-20(11-4-17)26-24(29)18-6-12-21(13-7-18)27-33(30,31)22-14-8-19(25)9-15-22/h3-16,27H,2H2,1H3,(H,26,29)/b16-5+
InChIKeyZPOXTHLZQZTBLS-FZSIALSZSA-N
MW468.51 g/mol
LogP4.46
Rot. Bonds8

About ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate (PubChem CID 25352936) has the molecular formula C24H21FN2O5S and a molecular weight of 468.51 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
PubChem CID25352936
Molecular FormulaC24H21FN2O5S
Molecular Weight468.51 g/mol
Exact Mass468.12
IUPAC Nameethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C24H21FN2O5S/c1-2-32-23(28)16-5-17-3-10-20(11-4-17)26-24(29)18-6-12-21(13-7-18)27-33(30,31)22-14-8-19(25)9-15-22/h3-16,27H,2H2,1H3,(H,26,29)/b16-5+
InChIKeyZPOXTHLZQZTBLS-FZSIALSZSA-N
XLogP4.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
CID 35893668
4-[(4-fluorophenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 2666297
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 2982317
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl N-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]carbamate
CID 25494260
ethyl (E)-3-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]prop-2-enoate
CID 27902221
3-(4-fluorophenyl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4276239
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 55869288
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26667215

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate (CID 25352936) is ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate?
The InChIKey is ZPOXTHLZQZTBLS-FZSIALSZSA-N. The full InChI is InChI=1S/C24H21FN2O5S/c1-2-32-23(28)16-5-17-3-10-20(11-4-17)26-24(29)18-6-12-21(13-7-18)27-33(30,31)22-14-8-19(25)9-15-22/h3-16,27H,2H2,1H3,(H,26,29)/b16-5+.
What are the key properties of ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate has a molecular weight of 468.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 25352936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).