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

C17H16FNO4S — CID 35951214

IUPACethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO4S/c1-2-23-17(20)12-5-13-3-8-15(9-4-13)19-24(21,22)16-10-6-14(18)7-11-16/h3-12,19H,2H2,1H3/b12-5+
InChIKeyHWUYQXCKNVNJRJ-LFYBBSHMSA-N
MW349.38 g/mol
LogP3.20
Rot. Bonds6

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

ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate (PubChem CID 35951214) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
PubChem CID35951214
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Nameethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO4S/c1-2-23-17(20)12-5-13-3-8-15(9-4-13)19-24(21,22)16-10-6-14(18)7-11-16/h3-12,19H,2H2,1H3/b12-5+
InChIKeyHWUYQXCKNVNJRJ-LFYBBSHMSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
CID 25352936
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 75421839
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate
CID 72747886
3-(4-fluorophenyl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4276239
ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate
CID 107650781
ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate
CID 30283129
ethyl (E)-3-[4-[(2-chloro-4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 32676711
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate
CID 11384927

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate (CID 35951214) is ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The InChIKey is HWUYQXCKNVNJRJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-2-23-17(20)12-5-13-3-8-15(9-4-13)19-24(21,22)16-10-6-14(18)7-11-16/h3-12,19H,2H2,1H3/b12-5+.
What are the key properties of ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 35951214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).