1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine

C13H18BrNO3S — CID 2897089

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C13H18BrNO3S/c1-10-4-3-7-15(9-10)19(16,17)13-8-11(14)5-6-12(13)18-2/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyROWPTCGGQNROSC-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.88
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine

1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine (PubChem CID 2897089) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine
PubChem CID2897089
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C13H18BrNO3S/c1-10-4-3-7-15(9-10)19(16,17)13-8-11(14)5-6-12(13)18-2/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyROWPTCGGQNROSC-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

Analyze 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine (CID 2897089) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine is COc1ccc(Br)cc1S(=O)(=O)N1CCCC(C)C1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine?
The InChIKey is ROWPTCGGQNROSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-4-3-7-15(9-10)19(16,17)13-8-11(14)5-6-12(13)18-2/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine?
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-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-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 2897089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).