5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole

C13H16N2O2S — CID 107422446

IUPAC5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
SMILESO=S(=O)(c1ccc2c(c1)CNC2)N1CC=CCC1
InChIInChI=1S/C13H16N2O2S/c16-18(17,15-6-2-1-3-7-15)13-5-4-11-9-14-10-12(11)8-13/h1-2,4-5,8,14H,3,6-7,9-10H2
InChIKeyMIVVBHHOAWVFHG-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.24
Rot. Bonds2

About 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole

5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole (PubChem CID 107422446) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
PubChem CID107422446
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
SMILESO=S(=O)(c1ccc2c(c1)CNC2)N1CC=CCC1
InChIInChI=1S/C13H16N2O2S/c16-18(17,15-6-2-1-3-7-15)13-5-4-11-9-14-10-12(11)8-13/h1-2,4-5,8,14H,3,6-7,9-10H2
InChIKeyMIVVBHHOAWVFHG-UHFFFAOYSA-N
XLogP1.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107421717
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422312
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole
CID 107422451
1-(3-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 141178417
4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
CID 113356691
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957
1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
CID 114414018
2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
CID 103947030
2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine
CID 114408721
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
CID 114411261
N-cyclohex-3-en-1-yl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422243
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole (CID 107422446) is 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole is O=S(=O)(c1ccc2c(c1)CNC2)N1CC=CCC1.
What is the InChIKey of 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole?
The InChIKey is MIVVBHHOAWVFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-18(17,15-6-2-1-3-7-15)13-5-4-11-9-14-10-12(11)8-13/h1-2,4-5,8,14H,3,6-7,9-10H2.
What are the key properties of 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole?
5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole has a molecular weight of 264.35 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 107422446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).