ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate

C17H14Cl2FNO4S — CID 2819302

IUPACethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FNO4S/c1-2-25-17(22)16(10-21-12-5-8-15(20)14(19)9-12)26(23,24)13-6-3-11(18)4-7-13/h3-10,21H,2H2,1H3/b16-10+
InChIKeyNVSMDVRRDWJNLF-MHWRWJLKSA-N
MW418.27 g/mol
LogP4.42
Rot. Bonds6

About ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate

ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate (PubChem CID 2819302) has the molecular formula C17H14Cl2FNO4S and a molecular weight of 418.27 g/mol. Its IUPAC name is ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate
PubChem CID2819302
Molecular FormulaC17H14Cl2FNO4S
Molecular Weight418.27 g/mol
Exact Mass417.00
IUPAC Nameethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FNO4S/c1-2-25-17(22)16(10-21-12-5-8-15(20)14(19)9-12)26(23,24)13-6-3-11(18)4-7-13/h3-10,21H,2H2,1H3/b16-10+
InChIKeyNVSMDVRRDWJNLF-MHWRWJLKSA-N
XLogP4.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate (CID 2819302) is ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate is CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate?
The InChIKey is NVSMDVRRDWJNLF-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H14Cl2FNO4S/c1-2-25-17(22)16(10-21-12-5-8-15(20)14(19)9-12)26(23,24)13-6-3-11(18)4-7-13/h3-10,21H,2H2,1H3/b16-10+.
What are the key properties of ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate?
ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate has a molecular weight of 418.27 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 2819302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).