4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide

C14H16N2O4S — CID 3133126

IUPAC4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C14H16N2O4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8,11-12H,1-4H2,(H2,15,19,20)
InChIKeyKWBXEOTZQGMCDJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.01
Rot. Bonds2

About 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide

4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide (PubChem CID 3133126) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide
PubChem CID3133126
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C14H16N2O4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8,11-12H,1-4H2,(H2,15,19,20)
InChIKeyKWBXEOTZQGMCDJ-UHFFFAOYSA-N
XLogP1.01
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide (CID 3133126) is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide?
The InChIKey is KWBXEOTZQGMCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8,11-12H,1-4H2,(H2,15,19,20).
What are the key properties of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide?
4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide has a molecular weight of 308.36 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3133126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).