4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C15H13FN2O3S — CID 2254478

IUPAC4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H13FN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/b10-9+
InChIKeyJKAUEJKKIQTCJJ-MDZDMXLPSA-N
MW320.35 g/mol
LogP2.28
Rot. Bonds5

About 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2254478) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID2254478
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H13FN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/b10-9+
InChIKeyJKAUEJKKIQTCJJ-MDZDMXLPSA-N
XLogP2.28
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 2254478) is 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is JKAUEJKKIQTCJJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/b10-9+.
What are the key properties of 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 320.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2254478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).