3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione

C19H16N4O5S — CID 177339778

IUPAC3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc4nonc24)C3)C(=O)N1
InChIInChI=1S/C19H16N4O5S/c24-17-7-6-14(19(25)20-17)11-4-5-12-9-23(10-13(12)8-11)29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,8,14H,6-7,9-10H2,(H,20,24,25)
InChIKeyHCXNISNQZLYMRA-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.45
Rot. Bonds3

About 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione

3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (PubChem CID 177339778) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
PubChem CID177339778
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc4nonc24)C3)C(=O)N1
InChIInChI=1S/C19H16N4O5S/c24-17-7-6-14(19(25)20-17)11-4-5-12-9-23(10-13(12)8-11)29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,8,14H,6-7,9-10H2,(H,20,24,25)
InChIKeyHCXNISNQZLYMRA-UHFFFAOYSA-N
XLogP1.45
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chlorophenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339735
3-[2-(2-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339807
3-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339773
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 22429381
4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid
CID 175555265
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204
4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,1,3-benzoxadiazole
CID 17374314
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22772831
CID 177052361
CID 177052361
4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 120825628

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (CID 177339778) is 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is O=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc4nonc24)C3)C(=O)N1.
What is the InChIKey of 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The InChIKey is HCXNISNQZLYMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-17-7-6-14(19(25)20-17)11-4-5-12-9-23(10-13(12)8-11)29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,8,14H,6-7,9-10H2,(H,20,24,25).
What are the key properties of 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione has a molecular weight of 412.43 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 177339778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).