3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane

C16H20ClNO2S — CID 63762795

IUPAC3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C16H20ClNO2S/c17-13-9-14-5-6-15(10-13)18(14)21(19,20)16-7-4-11-2-1-3-12(11)8-16/h4,7-8,13-15H,1-3,5-6,9-10H2
InChIKeyCEIFIAFUMIRUDF-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.10
Rot. Bonds2

About 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 63762795) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID63762795
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C16H20ClNO2S/c17-13-9-14-5-6-15(10-13)18(14)21(19,20)16-7-4-11-2-1-3-12(11)8-16/h4,7-8,13-15H,1-3,5-6,9-10H2
InChIKeyCEIFIAFUMIRUDF-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610189
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 99883991
(1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163336127
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
(3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid
CID 167778733
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
(2R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6969895
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-piperidin-1-ylpiperidine
CID 71890474
2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-ethyl-2,5-diazabicyclo[2.2.2]octane
CID 58677837
3-(chloromethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine
CID 63400425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 63762795) is 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccc2c(c1)CCC2)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is CEIFIAFUMIRUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c17-13-9-14-5-6-15(10-13)18(14)21(19,20)16-7-4-11-2-1-3-12(11)8-16/h4,7-8,13-15H,1-3,5-6,9-10H2.
What are the key properties of 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 325.86 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63762795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).