3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

C18H22Cl2N4O3S — CID 133424207

IUPAC3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1=O
InChIInChI=1S/C18H22Cl2N4O3S/c1-13(2)12-23-7-6-21-17(18(23)25)22-8-10-24(11-9-22)28(26,27)16-14(19)4-3-5-15(16)20/h3-7,13H,8-12H2,1-2H3
InChIKeyAAJDMNCKOPFFLJ-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.72
Rot. Bonds5

About 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 133424207) has the molecular formula C18H22Cl2N4O3S and a molecular weight of 445.37 g/mol. Its IUPAC name is 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID133424207
Molecular FormulaC18H22Cl2N4O3S
Molecular Weight445.37 g/mol
Exact Mass444.08
IUPAC Name3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1=O
InChIInChI=1S/C18H22Cl2N4O3S/c1-13(2)12-23-7-6-21-17(18(23)25)22-8-10-24(11-9-22)28(26,27)16-14(19)4-3-5-15(16)20/h3-7,13H,8-12H2,1-2H3
InChIKeyAAJDMNCKOPFFLJ-UHFFFAOYSA-N
XLogP2.72
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (CID 133424207) is 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1=O.
What is the InChIKey of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is AAJDMNCKOPFFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O3S/c1-13(2)12-23-7-6-21-17(18(23)25)22-8-10-24(11-9-22)28(26,27)16-14(19)4-3-5-15(16)20/h3-7,13H,8-12H2,1-2H3.
What are the key properties of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 445.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 133424207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).