(Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide

C14H12FN3O3S — CID 99696585

IUPAC(Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide
SMILESC/C(=C/C(=O)NS(=O)(=O)c1cnccn1)c1ccc(F)cc1
InChIInChI=1S/C14H12FN3O3S/c1-10(11-2-4-12(15)5-3-11)8-13(19)18-22(20,21)14-9-16-6-7-17-14/h2-9H,1H3,(H,18,19)/b10-8-
InChIKeyNGCAWJWICNJZKV-NTMALXAHSA-N
MW321.33 g/mol
LogP1.52
Rot. Bonds4

About (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide

(Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide (PubChem CID 99696585) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide
PubChem CID99696585
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name(Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide
SMILESC/C(=C/C(=O)NS(=O)(=O)c1cnccn1)c1ccc(F)cc1
InChIInChI=1S/C14H12FN3O3S/c1-10(11-2-4-12(15)5-3-11)8-13(19)18-22(20,21)14-9-16-6-7-17-14/h2-9H,1H3,(H,18,19)/b10-8-
InChIKeyNGCAWJWICNJZKV-NTMALXAHSA-N
XLogP1.52
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.52
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 (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide?
The IUPAC name of (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide (CID 99696585) is (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide.
What is the SMILES notation for (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide?
The canonical SMILES for (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide is C/C(=C/C(=O)NS(=O)(=O)c1cnccn1)c1ccc(F)cc1.
What is the InChIKey of (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide?
The InChIKey is NGCAWJWICNJZKV-NTMALXAHSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c1-10(11-2-4-12(15)5-3-11)8-13(19)18-22(20,21)14-9-16-6-7-17-14/h2-9H,1H3,(H,18,19)/b10-8-.
What are the key properties of (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide?
(Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide has a molecular weight of 321.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluorophenyl)-N-pyrazin-2-ylsulfonylbut-2-enamide is sourced from PubChem (CID 99696585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).