(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide

C12H15N3O3S — CID 7826137

IUPAC(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21
InChIInChI=1S/C12H15N3O3S/c1-13-19(17,18)8-4-5-10-9(7-8)14-12(16)11-3-2-6-15(10)11/h4-5,7,11,13H,2-3,6H2,1H3,(H,14,16)/t11-/m1/s1
InChIKeyVUTKTGIGOGGBFG-LLVKDONJSA-N
MW281.34 g/mol
LogP0.52
Rot. Bonds2

About (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide

(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide (PubChem CID 7826137) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide.

Molecular Properties

Compound Name(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide
PubChem CID7826137
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21
InChIInChI=1S/C12H15N3O3S/c1-13-19(17,18)8-4-5-10-9(7-8)14-12(16)11-3-2-6-15(10)11/h4-5,7,11,13H,2-3,6H2,1H3,(H,14,16)/t11-/m1/s1
InChIKeyVUTKTGIGOGGBFG-LLVKDONJSA-N
XLogP0.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide with MolForge

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Related Compounds

7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 79290980
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 4841739
4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 82899494
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9297945
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891
3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 45271531
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide?
The IUPAC name of (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide (CID 7826137) is (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide.
What is the SMILES notation for (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide?
The canonical SMILES for (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21.
What is the InChIKey of (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide?
The InChIKey is VUTKTGIGOGGBFG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-13-19(17,18)8-4-5-10-9(7-8)14-12(16)11-3-2-6-15(10)11/h4-5,7,11,13H,2-3,6H2,1H3,(H,14,16)/t11-/m1/s1.
What are the key properties of (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide?
(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide is sourced from PubChem (CID 7826137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).