3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine

C16H18BrNO2S — CID 102962673

IUPAC3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1Br
InChIInChI=1S/C16H18BrNO2S/c1-12-9-10-18(11-15(12)17)21(19,20)16-8-4-6-13-5-2-3-7-14(13)16/h2-8,12,15H,9-11H2,1H3
InChIKeyBMJFHUUGWXQDKU-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.63
Rot. Bonds2

About 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine

3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine (PubChem CID 102962673) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine.

Molecular Properties

Compound Name3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine
PubChem CID102962673
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1Br
InChIInChI=1S/C16H18BrNO2S/c1-12-9-10-18(11-15(12)17)21(19,20)16-8-4-6-13-5-2-3-7-14(13)16/h2-8,12,15H,9-11H2,1H3
InChIKeyBMJFHUUGWXQDKU-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.63
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

1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine
CID 114801891
3-ethyl-1-naphthalen-1-ylsulfonylpiperidine
CID 114795787
4-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)piperidine
CID 118314265
4-(benzenesulfonyl)-1-naphthalen-1-ylsulfonylpiperidine
CID 90589478
3-methoxy-1-naphthalen-1-ylsulfonylpiperidine
CID 103740922
N-methyl-1-naphthalen-1-ylsulfonylpiperidin-3-amine;hydrochloride
CID 120714484
N-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine
CID 119961093
(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119968918
1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)ethanamine;hydrochloride
CID 119984364
1-naphthalen-1-ylsulfonyl-3-thiophen-3-ylpyrrolidine
CID 131703026
3-[(3S)-1-naphthalen-1-ylsulfonylpyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100728730

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine?
The IUPAC name of 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine (CID 102962673) is 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine.
What is the SMILES notation for 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine?
The canonical SMILES for 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine is CC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1Br.
What is the InChIKey of 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine?
The InChIKey is BMJFHUUGWXQDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-12-9-10-18(11-15(12)17)21(19,20)16-8-4-6-13-5-2-3-7-14(13)16/h2-8,12,15H,9-11H2,1H3.
What are the key properties of 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine?
3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine has a molecular weight of 368.30 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine is sourced from PubChem (CID 102962673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).