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

C13H18BrNO3S — CID 846306

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-10-5-7-15(8-6-10)19(16,17)11-3-4-13(18-2)12(14)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWUFYBGATQFSDDE-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.88
Rot. Bonds3

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

1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine (PubChem CID 846306) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine
PubChem CID846306
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-10-5-7-15(8-6-10)19(16,17)11-3-4-13(18-2)12(14)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWUFYBGATQFSDDE-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-((5-Bromo-2-methoxyphenyl)sulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308427
1-((3-Bromo-4-methoxyphenyl)sulfonyl)pyrrolidine
CID 765795
[4-(3-Bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 9116113
1-((p-Methoxyphenyl)sulfonyl)piperidine
CID 247209
5-bromo-N,N-diethyl-2-methoxybenzenesulfonamide
CID 882981
1-((3-Bromo-4-methoxyphenyl)sulfonyl)-4-ethylpiperazine
CID 1295697
3-bromo-N-[2-(diethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 2442102
1-(3-Bromo-4-methoxyphenyl)sulfonylpiperidine
CID 738615
3-bromo-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 765790
1-[(3-Bromo-4-methoxyphenyl)sulfonyl]azepane
CID 800461
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
1-(3-Bromo-4-methoxyphenyl)sulfonyl-4-propylpiperazine
CID 2454487

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine (CID 846306) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine is COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine?
The InChIKey is WUFYBGATQFSDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-5-7-15(8-6-10)19(16,17)11-3-4-13(18-2)12(14)9-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine?
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine has a molecular weight of 348.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidine is sourced from PubChem (CID 846306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).