2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide

C14H21BrN2O2S — CID 80668840

IUPAC2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1N1CCC(CBr)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-16(2)20(18,19)14-6-4-3-5-13(14)17-9-7-12(11-15)8-10-17/h3-6,12H,7-11H2,1-2H3
InChIKeyRTWJNLFPZDFLCN-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide

2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 80668840) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID80668840
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1N1CCC(CBr)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-16(2)20(18,19)14-6-4-3-5-13(14)17-9-7-12(11-15)8-10-17/h3-6,12H,7-11H2,1-2H3
InChIKeyRTWJNLFPZDFLCN-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 115966620
4-(2-methylpropyl)-1-(2-methylsulfonylphenyl)piperidine
CID 133363037
1-(2-methylsulfonylphenyl)piperidin-4-amine
CID 43453477
2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 63392117
1-[2-(dimethylsulfamoyl)phenyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721572
2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine
CID 114599919
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide
CID 116640203
4-N,4-N-dimethyl-1-N-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]benzene-1,4-disulfonamide
CID 165388902
3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine
CID 114800733
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 102935173
N-ethyl-2-[4-(hydroxymethyl)piperidin-1-yl]benzenesulfonamide
CID 61146535

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 80668840) is 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1N1CCC(CBr)CC1.
What is the InChIKey of 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RTWJNLFPZDFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-16(2)20(18,19)14-6-4-3-5-13(14)17-9-7-12(11-15)8-10-17/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 80668840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).