(9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C14H16ClN3O4S — CID 56858855

IUPAC(9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C1=O
InChIInChI=1S/C14H16ClN3O4S/c1-16-9-13(19)18-7-6-17(8-12(18)14(16)20)23(21,22)11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3/t12-/m1/s1
InChIKeyUOSPQLBDVAGKNL-GFCCVEGCSA-N
MW357.82 g/mol
LogP0.01
Rot. Bonds2

About (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56858855) has the molecular formula C14H16ClN3O4S and a molecular weight of 357.82 g/mol. Its IUPAC name is (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56858855
Molecular FormulaC14H16ClN3O4S
Molecular Weight357.82 g/mol
Exact Mass357.06
IUPAC Name(9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C1=O
InChIInChI=1S/C14H16ClN3O4S/c1-16-9-13(19)18-7-6-17(8-12(18)14(16)20)23(21,22)11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3/t12-/m1/s1
InChIKeyUOSPQLBDVAGKNL-GFCCVEGCSA-N
XLogP0.01
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95143677
4-(4-chlorophenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708129
(7S,9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854774
8-methyl-2-(trifluoromethylsulfonyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 15130034
(9aR)-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854909
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
7-(benzenesulfonyl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162792955
(9aS)-8-methyl-2-(1-methylsulfonylpiperidin-4-yl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95140351
1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 171150198
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 56858855) is (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CN1CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C1=O.
What is the InChIKey of (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is UOSPQLBDVAGKNL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16ClN3O4S/c1-16-9-13(19)18-7-6-17(8-12(18)14(16)20)23(21,22)11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3/t12-/m1/s1.
What are the key properties of (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 357.82 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56858855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).