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

C17H15ClFNO4S — CID 35940805

IUPACethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H15ClFNO4S/c1-2-24-17(21)10-5-12-3-6-13(7-4-12)20-25(22,23)14-8-9-16(19)15(18)11-14/h3-11,20H,2H2,1H3/b10-5+
InChIKeyNRPRCQSITANBMP-BJMVGYQFSA-N
MW383.83 g/mol
LogP3.86
Rot. Bonds6

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

ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate (PubChem CID 35940805) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
PubChem CID35940805
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Nameethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H15ClFNO4S/c1-2-24-17(21)10-5-12-3-6-13(7-4-12)20-25(22,23)14-8-9-16(19)15(18)11-14/h3-11,20H,2H2,1H3/b10-5+
InChIKeyNRPRCQSITANBMP-BJMVGYQFSA-N
XLogP3.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.86
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-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
ethyl (E)-3-[4-[(2-chloro-4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 32676711
ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
CID 25352936
3-chloro-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 889995
ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate
CID 11384927
ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate
CID 107650781
3-chloro-N-[4-(dimethylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 8603687
ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 75421839
ethyl (E)-3-[4-[(2,4-dichlorobenzoyl)amino]phenyl]prop-2-enoate
CID 27054357
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide
CID 5000709

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate (CID 35940805) is ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate?
The InChIKey is NRPRCQSITANBMP-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c1-2-24-17(21)10-5-12-3-6-13(7-4-12)20-25(22,23)14-8-9-16(19)15(18)11-14/h3-11,20H,2H2,1H3/b10-5+.
What are the key properties of ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate has a molecular weight of 383.83 g/mol, XLogP of 3.86, 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-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 35940805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).