3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one

C11H17ClN2O3S — CID 66106017

IUPAC3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one
SMILESCCCn1ccnc(S(=O)(=O)CC(C)CCl)c1=O
InChIInChI=1S/C11H17ClN2O3S/c1-3-5-14-6-4-13-10(11(14)15)18(16,17)8-9(2)7-12/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyVJKVCNKFFSFCDT-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.30
Rot. Bonds6

About 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one

3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one (PubChem CID 66106017) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one
PubChem CID66106017
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Name3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one
SMILESCCCn1ccnc(S(=O)(=O)CC(C)CCl)c1=O
InChIInChI=1S/C11H17ClN2O3S/c1-3-5-14-6-4-13-10(11(14)15)18(16,17)8-9(2)7-12/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyVJKVCNKFFSFCDT-UHFFFAOYSA-N
XLogP1.30
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one?
The IUPAC name of 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one (CID 66106017) is 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one.
What is the SMILES notation for 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one?
The canonical SMILES for 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one is CCCn1ccnc(S(=O)(=O)CC(C)CCl)c1=O.
What is the InChIKey of 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one?
The InChIKey is VJKVCNKFFSFCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-3-5-14-6-4-13-10(11(14)15)18(16,17)8-9(2)7-12/h4,6,9H,3,5,7-8H2,1-2H3.
What are the key properties of 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one?
3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one has a molecular weight of 292.79 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylpropyl)sulfonyl-1-propylpyrazin-2-one is sourced from PubChem (CID 66106017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).