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

C14H14N2O4S — CID 742873

IUPAC4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C14H14N2O4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2,(H2,15,19,20)/t11-,12+
InChIKeyYPFHKBFGEADHCD-TXEJJXNPSA-N
MW306.34 g/mol
LogP0.79
Rot. Bonds2

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

4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide (PubChem CID 742873) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide
PubChem CID742873
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C14H14N2O4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2,(H2,15,19,20)/t11-,12+
InChIKeyYPFHKBFGEADHCD-TXEJJXNPSA-N
XLogP0.79
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.79
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-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide (CID 742873) is 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide?
The InChIKey is YPFHKBFGEADHCD-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H14N2O4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2,(H2,15,19,20)/t11-,12+.
What are the key properties of 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide?
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzenesulfonamide is sourced from PubChem (CID 742873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).