1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one

C16H17N3O4S — CID 175980885

IUPAC1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
SMILESCS(=O)(=O)c1ccc(-n2ccnc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C16H17N3O4S/c1-24(21,22)13-4-2-12(3-5-13)19-7-6-17-14(15(19)20)18-8-16(9-18)10-23-11-16/h2-7H,8-11H2,1H3
InChIKeyDYADPGNFZNDBKH-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.47
Rot. Bonds3

About 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one

1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one (PubChem CID 175980885) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
PubChem CID175980885
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
SMILESCS(=O)(=O)c1ccc(-n2ccnc(N3CC4(COC4)C3)c2=O)cc1
InChIInChI=1S/C16H17N3O4S/c1-24(21,22)13-4-2-12(3-5-13)19-7-6-17-14(15(19)20)18-8-16(9-18)10-23-11-16/h2-7H,8-11H2,1H3
InChIKeyDYADPGNFZNDBKH-UHFFFAOYSA-N
XLogP0.47
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The IUPAC name of 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one (CID 175980885) is 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is CS(=O)(=O)c1ccc(-n2ccnc(N3CC4(COC4)C3)c2=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
The InChIKey is DYADPGNFZNDBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-24(21,22)13-4-2-12(3-5-13)19-7-6-17-14(15(19)20)18-8-16(9-18)10-23-11-16/h2-7H,8-11H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one?
1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one has a molecular weight of 347.40 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one is sourced from PubChem (CID 175980885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).