3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

C18H22ClFN4O3S — CID 133424339

IUPAC3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1=O
InChIInChI=1S/C18H22ClFN4O3S/c1-13(2)12-23-6-5-21-17(18(23)25)22-7-9-24(10-8-22)28(26,27)14-3-4-16(20)15(19)11-14/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyUKETVROUVYBJFJ-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.20
Rot. Bonds5

About 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 133424339) has the molecular formula C18H22ClFN4O3S and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID133424339
Molecular FormulaC18H22ClFN4O3S
Molecular Weight428.92 g/mol
Exact Mass428.11
IUPAC Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1=O
InChIInChI=1S/C18H22ClFN4O3S/c1-13(2)12-23-6-5-21-17(18(23)25)22-7-9-24(10-8-22)28(26,27)14-3-4-16(20)15(19)11-14/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyUKETVROUVYBJFJ-UHFFFAOYSA-N
XLogP2.20
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (CID 133424339) is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1=O.
What is the InChIKey of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is UKETVROUVYBJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3S/c1-13(2)12-23-6-5-21-17(18(23)25)22-7-9-24(10-8-22)28(26,27)14-3-4-16(20)15(19)11-14/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 428.92 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 133424339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).