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

C15H16N2O4S — CID 71602411

IUPAC4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C15H16N2O4S/c16-22(20,21)11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h1-2,5-8,12-13H,3-4,9H2,(H2,16,20,21)/t12-,13+
InChIKeyDHQMCIMTRYMGID-BETUJISGSA-N
MW320.37 g/mol
LogP0.79
Rot. Bonds3

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

4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide (PubChem CID 71602411) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide
PubChem CID71602411
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C15H16N2O4S/c16-22(20,21)11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h1-2,5-8,12-13H,3-4,9H2,(H2,16,20,21)/t12-,13+
InChIKeyDHQMCIMTRYMGID-BETUJISGSA-N
XLogP0.79
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
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'}

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

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Related Compounds

2-Propyl-pentanoic acid 4-sulfamoyl-benzylamide
CID 10946908
4-[(1,3-Dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 323350
4-[(2,5-Dioxopyrrolidin-1-yl)methyl]benzenesulfonamide
CID 71602410
4-[2-(2,5-Dioxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 2316976
2-Ethyl-N-(4-sulfamoylbenzyl)butyramide
CID 4656684
4-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]benzenesulfonamide
CID 17774014
(1,3-Dihydro-isoindol-2-yl)-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone
CID 648766
4-amino-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 118707441
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide
CID 132961426
4-{[(1-Ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl}benzenesulfonamide
CID 3655776
N-benzyl-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 4361852
N-[(4-sulfamoylphenyl)methyl]cyclohexanecarboxamide
CID 1377910

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide (CID 71602411) is 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide?
The InChIKey is DHQMCIMTRYMGID-BETUJISGSA-N. The full InChI is InChI=1S/C15H16N2O4S/c16-22(20,21)11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h1-2,5-8,12-13H,3-4,9H2,(H2,16,20,21)/t12-,13+.
What are the key properties of 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide?
4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71602411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).