4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine

C12H15Br2NO2S — CID 114683729

IUPAC4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2)CCC1Br
InChIInChI=1S/C12H15Br2NO2S/c1-9-8-15(7-6-12(9)14)18(16,17)11-4-2-10(13)3-5-11/h2-5,9,12H,6-8H2,1H3
InChIKeyPVHPGTXIFBCJAQ-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.24
Rot. Bonds2

About 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine

4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine (PubChem CID 114683729) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
PubChem CID114683729
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2)CCC1Br
InChIInChI=1S/C12H15Br2NO2S/c1-9-8-15(7-6-12(9)14)18(16,17)11-4-2-10(13)3-5-11/h2-5,9,12H,6-8H2,1H3
InChIKeyPVHPGTXIFBCJAQ-UHFFFAOYSA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.24
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

N-[4-(4-bromo-3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 114683689
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
CID 114683757
3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
CID 80675386
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
CID 122530637
1-[1-(4-bromophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977924
1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
CID 91806952
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine
CID 110157070
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine
CID 106613268

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine (CID 114683729) is 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine is CC1CN(S(=O)(=O)c2ccc(Br)cc2)CCC1Br.
What is the InChIKey of 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine?
The InChIKey is PVHPGTXIFBCJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-9-8-15(7-6-12(9)14)18(16,17)11-4-2-10(13)3-5-11/h2-5,9,12H,6-8H2,1H3.
What are the key properties of 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine?
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine has a molecular weight of 397.13 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 114683729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).