4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide

C15H16N2O4S — CID 2866981

IUPAC4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide
SMILESCC1=CCC2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)C2C1
InChIInChI=1S/C15H16N2O4S/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)10-3-5-11(6-4-10)22(16,20)21/h2-6,12-13H,7-8H2,1H3,(H2,16,20,21)
InChIKeyDYZYJSFQXHECBG-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.18
Rot. Bonds2

About 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide

4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide (PubChem CID 2866981) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide
PubChem CID2866981
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide
SMILESCC1=CCC2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)C2C1
InChIInChI=1S/C15H16N2O4S/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)10-3-5-11(6-4-10)22(16,20)21/h2-6,12-13H,7-8H2,1H3,(H2,16,20,21)
InChIKeyDYZYJSFQXHECBG-UHFFFAOYSA-N
XLogP1.18
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide (CID 2866981) is 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide is CC1=CCC2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)C2C1.
What is the InChIKey of 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide?
The InChIKey is DYZYJSFQXHECBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)10-3-5-11(6-4-10)22(16,20)21/h2-6,12-13H,7-8H2,1H3,(H2,16,20,21).
What are the key properties of 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide?
4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 2866981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).