1-(benzenesulfonyl)-3-bromo-4-methylpiperidine

C12H16BrNO2S — CID 102962655

IUPAC1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccccc2)CC1Br
InChIInChI=1S/C12H16BrNO2S/c1-10-7-8-14(9-12(10)13)17(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyMFTPYFLZQNRLMH-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.48
Rot. Bonds2

About 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine

1-(benzenesulfonyl)-3-bromo-4-methylpiperidine (PubChem CID 102962655) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
PubChem CID102962655
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccccc2)CC1Br
InChIInChI=1S/C12H16BrNO2S/c1-10-7-8-14(9-12(10)13)17(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyMFTPYFLZQNRLMH-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.48
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-bromo-4-methyl-1-naphthalen-1-ylsulfonylpiperidine
CID 102962673
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine
CID 106613268
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
CID 114683757
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417
1-(benzenesulfonyl)-3-butan-2-ylpyrrolidine
CID 134383141
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]benzenesulfonamide
CID 91241867
(2S,6S)-4-[1-(benzenesulfonyl)piperidin-4-yl]-2,6-dimethylmorpholine
CID 949390
(3R)-3-(benzenesulfonyl)-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 97354919
3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791772

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine (CID 102962655) is 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccccc2)CC1Br.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine?
The InChIKey is MFTPYFLZQNRLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-10-7-8-14(9-12(10)13)17(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine?
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine has a molecular weight of 318.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-4-methylpiperidine is sourced from PubChem (CID 102962655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).