(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

C16H19N3O4S — CID 11508538

IUPAC(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC2)cc1
InChIInChI=1S/C16H19N3O4S/c1-12-3-5-13(6-4-12)24(22,23)19-10-7-17-16(21)14(19)11-15(20)18-8-2-9-18/h3-7,10,14H,2,8-9,11H2,1H3,(H,17,21)/t14-/m1/s1
InChIKeyOOURIMQKTCYREG-CQSZACIVSA-N
MW349.41 g/mol
LogP0.58
Rot. Bonds4

About (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 11508538) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID11508538
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC2)cc1
InChIInChI=1S/C16H19N3O4S/c1-12-3-5-13(6-4-12)24(22,23)19-10-7-17-16(21)14(19)11-15(20)18-8-2-9-18/h3-7,10,14H,2,8-9,11H2,1H3,(H,17,21)/t14-/m1/s1
InChIKeyOOURIMQKTCYREG-CQSZACIVSA-N
XLogP0.58
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 11508538) is (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC2)cc1.
What is the InChIKey of (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is OOURIMQKTCYREG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12-3-5-13(6-4-12)24(22,23)19-10-7-17-16(21)14(19)11-15(20)18-8-2-9-18/h3-7,10,14H,2,8-9,11H2,1H3,(H,17,21)/t14-/m1/s1.
What are the key properties of (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 349.41 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11508538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).