3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide

C15H20N4O4S — CID 95120525

IUPAC3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN2CCNC(=O)[C@@H]2C1
InChIInChI=1S/C15H20N4O4S/c1-10-2-3-11(24(16,22)23)8-12(10)15(21)19-7-6-18-5-4-17-14(20)13(18)9-19/h2-3,8,13H,4-7,9H2,1H3,(H,17,20)(H2,16,22,23)/t13-/m0/s1
InChIKeyJVHKAADOJSLKAG-ZDUSSCGKSA-N
MW352.42 g/mol
LogP-1.10
Rot. Bonds2

About 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide

3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide (PubChem CID 95120525) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide
PubChem CID95120525
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN2CCNC(=O)[C@@H]2C1
InChIInChI=1S/C15H20N4O4S/c1-10-2-3-11(24(16,22)23)8-12(10)15(21)19-7-6-18-5-4-17-14(20)13(18)9-19/h2-3,8,13H,4-7,9H2,1H3,(H,17,20)(H2,16,22,23)/t13-/m0/s1
InChIKeyJVHKAADOJSLKAG-ZDUSSCGKSA-N
XLogP-1.10
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 124606077
2-(2-methoxy-6-methylbenzoyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50985377
(9aR)-2-(2-methyl-1,8-naphthyridine-3-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95124845
(9aR)-2-[2-(methylamino)pyridine-4-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95121807
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
2-(3-methyl-4-morpholin-4-ylbenzoyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50950838
4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 120641426
3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 72838999
(9aR)-2-(5-methoxyfuran-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95143432
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281

Frequently Asked Questions

What is the IUPAC name of 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide (CID 95120525) is 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN2CCNC(=O)[C@@H]2C1.
What is the InChIKey of 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide?
The InChIKey is JVHKAADOJSLKAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-10-2-3-11(24(16,22)23)8-12(10)15(21)19-7-6-18-5-4-17-14(20)13(18)9-19/h2-3,8,13H,4-7,9H2,1H3,(H,17,20)(H2,16,22,23)/t13-/m0/s1.
What are the key properties of 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide?
3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide has a molecular weight of 352.42 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 95120525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).