(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

C18H24ClN3O4S — CID 56854774

IUPAC(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
SMILESCC(C)C[C@H]1C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)N1C
InChIInChI=1S/C18H24ClN3O4S/c1-12(2)10-15-18(24)22-9-8-21(11-16(22)17(23)20(15)3)27(25,26)14-6-4-13(19)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyNZHWGXFHFONKNZ-JKSUJKDBSA-N
MW413.93 g/mol
LogP1.43
Rot. Bonds4

About (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

(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 (PubChem CID 56854774) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56854774
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name(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
SMILESCC(C)C[C@H]1C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)N1C
InChIInChI=1S/C18H24ClN3O4S/c1-12(2)10-15-18(24)22-9-8-21(11-16(22)17(23)20(15)3)27(25,26)14-6-4-13(19)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyNZHWGXFHFONKNZ-JKSUJKDBSA-N
XLogP1.43
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858855
(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56859758
(5R)-3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2090798
1-(4-chlorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594382
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
4-(4-chlorophenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708129
1-[(3R)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 171725635
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913096

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)N1C.
What is the InChIKey of (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?
The InChIKey is NZHWGXFHFONKNZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-12(2)10-15-18(24)22-9-8-21(11-16(22)17(23)20(15)3)27(25,26)14-6-4-13(19)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.93 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56854774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).