5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

C14H15NO5S — CID 115917723

IUPAC5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESCc1ccccc1S(=O)(=O)N1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C14H15NO5S/c1-9-4-2-3-5-12(9)21(18,19)15-7-6-10-11(8-15)14(17)20-13(10)16/h2-5,10-11H,6-8H2,1H3
InChIKeyHDIJZJRQNNIXTP-UHFFFAOYSA-N
MW309.34 g/mol
LogP0.71
Rot. Bonds2

About 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (PubChem CID 115917723) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
PubChem CID115917723
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESCc1ccccc1S(=O)(=O)N1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C14H15NO5S/c1-9-4-2-3-5-12(9)21(18,19)15-7-6-10-11(8-15)14(17)20-13(10)16/h2-5,10-11H,6-8H2,1H3
InChIKeyHDIJZJRQNNIXTP-UHFFFAOYSA-N
XLogP0.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
CID 113415005
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615
3-(furan-2-yl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 110423892
5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 102690954
5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562237
4-methyl-5-[(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-pyrazole
CID 125005055
5-(1-ethylimidazol-4-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917728

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (CID 115917723) is 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is Cc1ccccc1S(=O)(=O)N1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The InChIKey is HDIJZJRQNNIXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-4-2-3-5-12(9)21(18,19)15-7-6-10-11(8-15)14(17)20-13(10)16/h2-5,10-11H,6-8H2,1H3.
What are the key properties of 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione has a molecular weight of 309.34 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 115917723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).