2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H17N3O4S — CID 86265415

IUPAC2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1CN(S(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C16H17N3O4S/c20-15-13-5-1-2-6-14(13)16(21)19(15)11-9-18(10-11)24(22,23)12-4-3-7-17-8-12/h1-4,7-8,11,13-14H,5-6,9-10H2
InChIKeyLRVFBFGNVYMEQA-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.41
Rot. Bonds3

About 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 86265415) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID86265415
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1CN(S(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C16H17N3O4S/c20-15-13-5-1-2-6-14(13)16(21)19(15)11-9-18(10-11)24(22,23)12-4-3-7-17-8-12/h1-4,7-8,11,13-14H,5-6,9-10H2
InChIKeyLRVFBFGNVYMEQA-UHFFFAOYSA-N
XLogP0.41
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990171
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
(3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990119
1-(1-pyridin-3-ylsulfonylazetidin-3-yl)piperazine
CID 66195772
2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265427
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153642
(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990204
N,N-dimethyl-1-pyridin-3-ylsulfonylazetidine-3-carboxamide
CID 95815582
(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990065
3-[3-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]sulfonylpyridine
CID 143257621
3-(4-bromopiperidin-1-yl)sulfonylpyridine
CID 80672721
(3R)-1-pyridin-3-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119962668

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 86265415) is 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1C1CN(S(=O)(=O)c2cccnc2)C1.
What is the InChIKey of 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LRVFBFGNVYMEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-15-13-5-1-2-6-14(13)16(21)19(15)11-9-18(10-11)24(22,23)12-4-3-7-17-8-12/h1-4,7-8,11,13-14H,5-6,9-10H2.
What are the key properties of 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 347.40 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 86265415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).