3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide

C21H20FN3O3S2 — CID 57378397

IUPAC3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCSc1cnc(NC(=O)C(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C21H20FN3O3S2/c1-29-20-13-23-19(12-24-20)25-21(26)18(11-14-3-7-16(22)8-4-14)15-5-9-17(10-6-15)30(2,27)28/h3-10,12-13,18H,11H2,1-2H3,(H,23,25,26)
InChIKeyYIWJXXQHMHGFEG-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.71
Rot. Bonds7

About 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide

3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 57378397) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide
PubChem CID57378397
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC Name3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCSc1cnc(NC(=O)C(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C21H20FN3O3S2/c1-29-20-13-23-19(12-24-20)25-21(26)18(11-14-3-7-16(22)8-4-14)15-5-9-17(10-6-15)30(2,27)28/h3-10,12-13,18H,11H2,1-2H3,(H,23,25,26)
InChIKeyYIWJXXQHMHGFEG-UHFFFAOYSA-N
XLogP3.71
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide (CID 57378397) is 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide is CSc1cnc(NC(=O)C(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is YIWJXXQHMHGFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c1-29-20-13-23-19(12-24-20)25-21(26)18(11-14-3-7-16(22)8-4-14)15-5-9-17(10-6-15)30(2,27)28/h3-10,12-13,18H,11H2,1-2H3,(H,23,25,26).
What are the key properties of 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 445.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(5-methylsulfanylpyrazin-2-yl)-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 57378397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).