(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine

C13H18BrNO3S — CID 2239887

IUPAC(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
SMILESCOc1cc(S(=O)(=O)N2CCCC[C@@H]2C)ccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-10-5-3-4-8-15(10)19(16,17)11-6-7-12(14)13(9-11)18-2/h6-7,9-10H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyNVBMAMJSEJSNHB-JTQLQIEISA-N
MW348.26 g/mol
LogP3.02
Rot. Bonds3

About (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine

(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine (PubChem CID 2239887) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine.

Molecular Properties

Compound Name(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
PubChem CID2239887
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
SMILESCOc1cc(S(=O)(=O)N2CCCC[C@@H]2C)ccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-10-5-3-4-8-15(10)19(16,17)11-6-7-12(14)13(9-11)18-2/h6-7,9-10H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyNVBMAMJSEJSNHB-JTQLQIEISA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
CID 113242607
1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylpiperidine
CID 7574290
3,4-dimethoxy-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684542
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
CID 3801619
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,4-dimethylpiperidine
CID 62330241
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperidine
CID 5025166
5-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8778115
1-(2,4-dimethoxyphenyl)sulfonyl-2-methylpiperidine
CID 19682578

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine?
The IUPAC name of (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine (CID 2239887) is (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine.
What is the SMILES notation for (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine?
The canonical SMILES for (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine is COc1cc(S(=O)(=O)N2CCCC[C@@H]2C)ccc1Br.
What is the InChIKey of (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine?
The InChIKey is NVBMAMJSEJSNHB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-5-3-4-8-15(10)19(16,17)11-6-7-12(14)13(9-11)18-2/h6-7,9-10H,3-5,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine?
(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine has a molecular weight of 348.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine is sourced from PubChem (CID 2239887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).