(E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile

C15H10ClFN2O2S — CID 2819236

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClFN2O2S/c16-11-4-6-14(7-5-11)22(20,21)15(9-18)10-19-13-3-1-2-12(17)8-13/h1-8,10,19H/b15-10+
InChIKeyHVGQCKNAGZFFSM-XNTDXEJSSA-N
MW336.78 g/mol
LogP3.73
Rot. Bonds4

About (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile (PubChem CID 2819236) has the molecular formula C15H10ClFN2O2S and a molecular weight of 336.78 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile
PubChem CID2819236
Molecular FormulaC15H10ClFN2O2S
Molecular Weight336.78 g/mol
Exact Mass336.01
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClFN2O2S/c16-11-4-6-14(7-5-11)22(20,21)15(9-18)10-19-13-3-1-2-12(17)8-13/h1-8,10,19H/b15-10+
InChIKeyHVGQCKNAGZFFSM-XNTDXEJSSA-N
XLogP3.73
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile (CID 2819236) is (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile is N#C/C(=C\Nc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile?
The InChIKey is HVGQCKNAGZFFSM-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H10ClFN2O2S/c16-11-4-6-14(7-5-11)22(20,21)15(9-18)10-19-13-3-1-2-12(17)8-13/h1-8,10,19H/b15-10+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile has a molecular weight of 336.78 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-fluoroanilino)prop-2-enenitrile is sourced from PubChem (CID 2819236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).