4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide

C14H21BrN2O2S — CID 80672154

IUPAC4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC(CBr)C2)cc1
InChIInChI=1S/C14H21BrN2O2S/c1-16(2)20(18,19)14-7-5-13(6-8-14)17-9-3-4-12(10-15)11-17/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyRVJFRTMEXHHQTR-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.55
Rot. Bonds4

About 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide

4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 80672154) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID80672154
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC(CBr)C2)cc1
InChIInChI=1S/C14H21BrN2O2S/c1-16(2)20(18,19)14-7-5-13(6-8-14)17-9-3-4-12(10-15)11-17/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyRVJFRTMEXHHQTR-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 80672154) is 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCCC(CBr)C2)cc1.
What is the InChIKey of 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RVJFRTMEXHHQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-16(2)20(18,19)14-7-5-13(6-8-14)17-9-3-4-12(10-15)11-17/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[3-(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 4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 80672154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).