4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide

C16H18N2O4S — CID 132961426

IUPAC4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C16H18N2O4S/c17-23(21,22)12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,5-8,13-14H,3-4,9-10H2,(H2,17,21,22)/t13-,14+
InChIKeyISJWIYIDVJBCDZ-OKILXGFUSA-N
MW334.40 g/mol
LogP0.83
Rot. Bonds4

About 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide

4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide (PubChem CID 132961426) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide
PubChem CID132961426
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C16H18N2O4S/c17-23(21,22)12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,5-8,13-14H,3-4,9-10H2,(H2,17,21,22)/t13-,14+
InChIKeyISJWIYIDVJBCDZ-OKILXGFUSA-N
XLogP0.83
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.83
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-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide (CID 132961426) is 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is ISJWIYIDVJBCDZ-OKILXGFUSA-N. The full InChI is InChI=1S/C16H18N2O4S/c17-23(21,22)12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-2,5-8,13-14H,3-4,9-10H2,(H2,17,21,22)/t13-,14+.
What are the key properties of 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide?
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 132961426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).