1-(3-bromo-4-methylsulfonylphenyl)piperidine

C12H16BrNO2S — CID 169336524

IUPAC1-(3-bromo-4-methylsulfonylphenyl)piperidine
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-17(15,16)12-6-5-10(9-11(12)13)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyXDJFVFWCYZDXOY-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-bromo-4-methylsulfonylphenyl)piperidine

1-(3-bromo-4-methylsulfonylphenyl)piperidine (PubChem CID 169336524) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-(3-bromo-4-methylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name1-(3-bromo-4-methylsulfonylphenyl)piperidine
PubChem CID169336524
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name1-(3-bromo-4-methylsulfonylphenyl)piperidine
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-17(15,16)12-6-5-10(9-11(12)13)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyXDJFVFWCYZDXOY-UHFFFAOYSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-ethylphenyl)pyrrolidine
CID 84708206
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616
1-[3-bromo-4-[(2-bromo-4-piperidin-1-ylphenyl)methyl]phenyl]piperidine
CID 90423876
1-(5-tert-butyl-2-methylsulfonylphenyl)piperidine
CID 166005479
2-methyl-5-pyrrolidin-1-ylbenzenesulfonamide
CID 168515790
2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 80646144
ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane
CID 145014951
3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375
1-(3-fluoro-4-methylsulfonylphenyl)piperazine
CID 69037581
2-methylsulfonyl-5-piperazin-1-ylaniline
CID 86607660
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-(4-methyl-2-methylsulfonylphenyl)pyrrolidine
CID 168515392

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylsulfonylphenyl)piperidine?
The IUPAC name of 1-(3-bromo-4-methylsulfonylphenyl)piperidine (CID 169336524) is 1-(3-bromo-4-methylsulfonylphenyl)piperidine.
What is the SMILES notation for 1-(3-bromo-4-methylsulfonylphenyl)piperidine?
The canonical SMILES for 1-(3-bromo-4-methylsulfonylphenyl)piperidine is CS(=O)(=O)c1ccc(N2CCCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylsulfonylphenyl)piperidine?
The InChIKey is XDJFVFWCYZDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-17(15,16)12-6-5-10(9-11(12)13)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-(3-bromo-4-methylsulfonylphenyl)piperidine?
1-(3-bromo-4-methylsulfonylphenyl)piperidine has a molecular weight of 318.24 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylsulfonylphenyl)piperidine is sourced from PubChem (CID 169336524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).