2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide

C19H25N3O5S — CID 4204418

IUPAC2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide
SMILESCC(C)C1NC(=O)C2CC(NC(=O)CS(=O)(=O)c3ccccc3)CCN2C1=O
InChIInChI=1S/C19H25N3O5S/c1-12(2)17-19(25)22-9-8-13(10-15(22)18(24)21-17)20-16(23)11-28(26,27)14-6-4-3-5-7-14/h3-7,12-13,15,17H,8-11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyOMYONEQXXGQMRS-UHFFFAOYSA-N
MW407.49 g/mol
LogP0.09
Rot. Bonds5

About 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide

2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide (PubChem CID 4204418) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide
PubChem CID4204418
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide
SMILESCC(C)C1NC(=O)C2CC(NC(=O)CS(=O)(=O)c3ccccc3)CCN2C1=O
InChIInChI=1S/C19H25N3O5S/c1-12(2)17-19(25)22-9-8-13(10-15(22)18(24)21-17)20-16(23)11-28(26,27)14-6-4-3-5-7-14/h3-7,12-13,15,17H,8-11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyOMYONEQXXGQMRS-UHFFFAOYSA-N
XLogP0.09
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)acetamide
CID 3778791
2-(benzenesulfonyl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 2802758
benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 56858009
1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
CID 56856851
1-[(3R,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1R)-1-phenylethyl]urea
CID 56856963
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
(3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462043
(3R,6S,15S)-3,12-di(propan-2-yl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 23426982
(3R,7S,8aS)-7-(1-benzothiophen-2-ylmethylamino)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853289
2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid
CID 163165483

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide (CID 4204418) is 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide is CC(C)C1NC(=O)C2CC(NC(=O)CS(=O)(=O)c3ccccc3)CCN2C1=O.
What is the InChIKey of 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide?
The InChIKey is OMYONEQXXGQMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12(2)17-19(25)22-9-8-13(10-15(22)18(24)21-17)20-16(23)11-28(26,27)14-6-4-3-5-7-14/h3-7,12-13,15,17H,8-11H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide?
2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide has a molecular weight of 407.49 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide is sourced from PubChem (CID 4204418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).