(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C16H22N2O5S — CID 137337513

IUPAC(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc1OC
InChIInChI=1S/C16H22N2O5S/c1-11-16(19)17-8-4-5-12(17)10-18(11)24(20,21)13-6-7-14(22-2)15(9-13)23-3/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t11-,12-/m0/s1
InChIKeyONZYUPDDCAZDBS-RYUDHWBXSA-N
MW354.43 g/mol
LogP1.09
Rot. Bonds4

About (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137337513) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137337513
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc1OC
InChIInChI=1S/C16H22N2O5S/c1-11-16(19)17-8-4-5-12(17)10-18(11)24(20,21)13-6-7-14(22-2)15(9-13)23-3/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t11-,12-/m0/s1
InChIKeyONZYUPDDCAZDBS-RYUDHWBXSA-N
XLogP1.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137337513) is (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc1OC.
What is the InChIKey of (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is ONZYUPDDCAZDBS-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11-16(19)17-8-4-5-12(17)10-18(11)24(20,21)13-6-7-14(22-2)15(9-13)23-3/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 354.43 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137337513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).