1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine

C15H22BrNO2S — CID 114594701

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
SMILESCc1cc(S(=O)(=O)N2CC(C)CC(C)C2C)ccc1Br
InChIInChI=1S/C15H22BrNO2S/c1-10-7-11(2)13(4)17(9-10)20(18,19)14-5-6-15(16)12(3)8-14/h5-6,8,10-11,13H,7,9H2,1-4H3
InChIKeyRPVGKDDZWUVNPH-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.81
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine

1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine (PubChem CID 114594701) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
PubChem CID114594701
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
SMILESCc1cc(S(=O)(=O)N2CC(C)CC(C)C2C)ccc1Br
InChIInChI=1S/C15H22BrNO2S/c1-10-7-11(2)13(4)17(9-10)20(18,19)14-5-6-15(16)12(3)8-14/h5-6,8,10-11,13H,7,9H2,1-4H3
InChIKeyRPVGKDDZWUVNPH-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-fluorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107650396
2-methyl-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591958
[2-methyl-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 114597642
2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591895
1-(4-bromo-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725401
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107327541
[2-chloro-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 107090902
(2R,4R)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000929
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291241
[2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 114592907
1-[4-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]ethanol
CID 114594596
1-(4-bromo-2-chlorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594707

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine (CID 114594701) is 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine is Cc1cc(S(=O)(=O)N2CC(C)CC(C)C2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine?
The InChIKey is RPVGKDDZWUVNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-10-7-11(2)13(4)17(9-10)20(18,19)14-5-6-15(16)12(3)8-14/h5-6,8,10-11,13H,7,9H2,1-4H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine?
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine has a molecular weight of 360.32 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine is sourced from PubChem (CID 114594701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).