6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one

C17H22N2O3S — CID 166241566

IUPAC6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one
SMILESNC1CC2CCCC(C1)N2S(=O)(=O)c1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C17H22N2O3S/c18-12-8-13-2-1-3-14(9-12)19(13)23(21,22)15-6-4-11-5-7-17(20)16(11)10-15/h4,6,10,12-14H,1-3,5,7-9,18H2
InChIKeyOIQBHHODZPWHQJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.85
Rot. Bonds2

About 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one

6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one (PubChem CID 166241566) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one
PubChem CID166241566
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one
SMILESNC1CC2CCCC(C1)N2S(=O)(=O)c1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C17H22N2O3S/c18-12-8-13-2-1-3-14(9-12)19(13)23(21,22)15-6-4-11-5-7-17(20)16(11)10-15/h4,6,10,12-14H,1-3,5,7-9,18H2
InChIKeyOIQBHHODZPWHQJ-UHFFFAOYSA-N
XLogP1.85
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroinden-1-one
CID 166241564
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235169
6-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-2,3-dihydroinden-1-one
CID 166290380
8-(4-bromophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235921
8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61236109
8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235725
3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 63762795
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 161172745
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-amine
CID 28804108
7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 120719053
7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072354
5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122106185

Frequently Asked Questions

What is the IUPAC name of 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one (CID 166241566) is 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one is NC1CC2CCCC(C1)N2S(=O)(=O)c1ccc2c(c1)C(=O)CC2.
What is the InChIKey of 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one?
The InChIKey is OIQBHHODZPWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c18-12-8-13-2-1-3-14(9-12)19(13)23(21,22)15-6-4-11-5-7-17(20)16(11)10-15/h4,6,10,12-14H,1-3,5,7-9,18H2.
What are the key properties of 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one?
6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one has a molecular weight of 334.44 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)sulfonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 166241566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).