3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one

C11H17ClN2O3S — CID 66103356

IUPAC3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one
SMILESCC(CCl)CS(=O)(=O)c1nccn(C(C)C)c1=O
InChIInChI=1S/C11H17ClN2O3S/c1-8(2)14-5-4-13-10(11(14)15)18(16,17)7-9(3)6-12/h4-5,8-9H,6-7H2,1-3H3
InChIKeyCIUZWDMUIABZHC-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.47
Rot. Bonds5

About 3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one

3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one (PubChem CID 66103356) 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-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one
PubChem CID66103356
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Name3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one
SMILESCC(CCl)CS(=O)(=O)c1nccn(C(C)C)c1=O
InChIInChI=1S/C11H17ClN2O3S/c1-8(2)14-5-4-13-10(11(14)15)18(16,17)7-9(3)6-12/h4-5,8-9H,6-7H2,1-3H3
InChIKeyCIUZWDMUIABZHC-UHFFFAOYSA-N
XLogP1.47
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.47
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-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one (CID 66103356) is 3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one is CC(CCl)CS(=O)(=O)c1nccn(C(C)C)c1=O.
What is the InChIKey of 3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one?
The InChIKey is CIUZWDMUIABZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-8(2)14-5-4-13-10(11(14)15)18(16,17)7-9(3)6-12/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one?
3-(3-chloro-2-methylpropyl)sulfonyl-1-propan-2-ylpyrazin-2-one has a molecular weight of 292.79 g/mol, XLogP of 1.47, 5 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-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 66103356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).