(7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C16H21N3O5S — CID 56852605

IUPAC(7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C16H21N3O5S/c1-10-3-4-11(2)14(7-10)25(23,24)18-5-6-19-13(8-18)15(21)17-12(9-20)16(19)22/h3-4,7,12-13,20H,5-6,8-9H2,1-2H3,(H,17,21)/t12-,13-/m1/s1
InChIKeyRSGQVOCKLOGUGD-CHWSQXEVSA-N
MW367.43 g/mol
LogP-1.00
Rot. Bonds3

About (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852605) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852605
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name(7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C16H21N3O5S/c1-10-3-4-11(2)14(7-10)25(23,24)18-5-6-19-13(8-18)15(21)17-12(9-20)16(19)22/h3-4,7,12-13,20H,5-6,8-9H2,1-2H3,(H,17,21)/t12-,13-/m1/s1
InChIKeyRSGQVOCKLOGUGD-CHWSQXEVSA-N
XLogP-1.00
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine
CID 114801823
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine
CID 72845583
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 94381355
(7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852350
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
1-(2,5-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
CID 28941143
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
(7S,9aR)-7-(hydroxymethyl)-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857964
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852605) is (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is Cc1ccc(C)c(S(=O)(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c1.
What is the InChIKey of (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is RSGQVOCKLOGUGD-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10-3-4-11(2)14(7-10)25(23,24)18-5-6-19-13(8-18)15(21)17-12(9-20)16(19)22/h3-4,7,12-13,20H,5-6,8-9H2,1-2H3,(H,17,21)/t12-,13-/m1/s1.
What are the key properties of (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 367.43 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).