3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine

C16H22BrNO2S — CID 80674181

IUPAC3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCC(CCBr)C1
InChIInChI=1S/C16H22BrNO2S/c17-9-8-13-3-2-10-18(12-13)21(19,20)16-7-6-14-4-1-5-15(14)11-16/h6-7,11,13H,1-5,8-10,12H2
InChIKeyKVGQQMQNSXFMRS-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.36
Rot. Bonds4

About 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine

3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine (PubChem CID 80674181) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
PubChem CID80674181
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCC(CCBr)C1
InChIInChI=1S/C16H22BrNO2S/c17-9-8-13-3-2-10-18(12-13)21(19,20)16-7-6-14-4-1-5-15(14)11-16/h6-7,11,13H,1-5,8-10,12H2
InChIKeyKVGQQMQNSXFMRS-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.36
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

3-(chloromethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 63397341
3-(2-chloroethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine
CID 114801907
3-(chloromethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine
CID 63400425
3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
CID 80674520
4-(bromomethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 80668443
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-ol
CID 43394280
(3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-3-amine
CID 115301718
3-[[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]methyl]-2-methylimidazo[4,5-b]pyridine
CID 91904230
(3R)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 119962436
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300298
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119984380
3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine?
The IUPAC name of 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine (CID 80674181) is 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine is O=S(=O)(c1ccc2c(c1)CCC2)N1CCCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine?
The InChIKey is KVGQQMQNSXFMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c17-9-8-13-3-2-10-18(12-13)21(19,20)16-7-6-14-4-1-5-15(14)11-16/h6-7,11,13H,1-5,8-10,12H2.
What are the key properties of 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine?
3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine has a molecular weight of 372.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine is sourced from PubChem (CID 80674181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).