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

C14H20N2O2S — CID 107421717

IUPAC5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
SMILESO=S(=O)(c1ccc2c(c1)CNC2)N1CCCCCC1
InChIInChI=1S/C14H20N2O2S/c17-19(18,16-7-3-1-2-4-8-16)14-6-5-12-10-15-11-13(12)9-14/h5-6,9,15H,1-4,7-8,10-11H2
InChIKeyQYTXJODZAGDSFD-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.85
Rot. Bonds2

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

5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole (PubChem CID 107421717) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
PubChem CID107421717
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
SMILESO=S(=O)(c1ccc2c(c1)CNC2)N1CCCCCC1
InChIInChI=1S/C14H20N2O2S/c17-19(18,16-7-3-1-2-4-8-16)14-6-5-12-10-15-11-13(12)9-14/h5-6,9,15H,1-4,7-8,10-11H2
InChIKeyQYTXJODZAGDSFD-UHFFFAOYSA-N
XLogP1.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422312
5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422446
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole
CID 107422451
6-piperidin-1-ylsulfonyl-1,2,3,4-tetrahydroquinoline
CID 7064078
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol
CID 18781712
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)azepane-1-sulfonamide;hydrochloride
CID 120724137
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
(4-piperidin-1-ylsulfonylphenyl)phosphane
CID 142954366
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole (CID 107421717) is 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole is O=S(=O)(c1ccc2c(c1)CNC2)N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole?
The InChIKey is QYTXJODZAGDSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-19(18,16-7-3-1-2-4-8-16)14-6-5-12-10-15-11-13(12)9-14/h5-6,9,15H,1-4,7-8,10-11H2.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole?
5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole has a molecular weight of 280.39 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 107421717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).