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

C14H21ClN2O2S — CID 63392117

IUPAC2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1N1CCCCC1CCl
InChIInChI=1S/C14H21ClN2O2S/c1-16(2)20(18,19)14-9-4-3-8-13(14)17-10-6-5-7-12(17)11-15/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyUBWVSTZCLUTKBV-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.53
Rot. Bonds4

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

2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 63392117) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID63392117
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1N1CCCCC1CCl
InChIInChI=1S/C14H21ClN2O2S/c1-16(2)20(18,19)14-9-4-3-8-13(14)17-10-6-5-7-12(17)11-15/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyUBWVSTZCLUTKBV-UHFFFAOYSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.53
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 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 63392117) is 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1N1CCCCC1CCl.
What is the InChIKey of 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UBWVSTZCLUTKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-16(2)20(18,19)14-9-4-3-8-13(14)17-10-6-5-7-12(17)11-15/h3-4,8-9,12H,5-7,10-11H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide?
2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 316.85 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 63392117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).