2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide

C14H23ClN2O2S — CID 102998550

IUPAC2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1ccccc1CCl
InChIInChI=1S/C14H23ClN2O2S/c1-4-17(11-7-10-16(2)3)20(18,19)14-9-6-5-8-13(14)12-15/h5-6,8-9H,4,7,10-12H2,1-3H3
InChIKeyOZWDKWXHLBJBMZ-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.39
Rot. Bonds8

About 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide

2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide (PubChem CID 102998550) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
PubChem CID102998550
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1ccccc1CCl
InChIInChI=1S/C14H23ClN2O2S/c1-4-17(11-7-10-16(2)3)20(18,19)14-9-6-5-8-13(14)12-15/h5-6,8-9H,4,7,10-12H2,1-3H3
InChIKeyOZWDKWXHLBJBMZ-UHFFFAOYSA-N
XLogP2.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.39
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

N-[3-(dimethylamino)propyl]-N-ethyl-2-(methylamino)benzenesulfonamide
CID 102996705
2-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79858438
2-(aminomethyl)-N,N-diethylbenzenesulfonamide
CID 16783834
1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-disulfonamide
CID 3900555
2-chloro-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957799
2-bromo-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755429
2-bromo-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957937
2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667071
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
N-[3-(dimethylamino)propyl]-N-ethyl-3-hydroxybenzenesulfonamide
CID 102995327
N-[3-(dimethylamino)propyl]-N-ethyl-5-(hydroxymethyl)furan-2-sulfonamide
CID 102998456
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide (CID 102998550) is 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide is CCN(CCCN(C)C)S(=O)(=O)c1ccccc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The InChIKey is OZWDKWXHLBJBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-4-17(11-7-10-16(2)3)20(18,19)14-9-6-5-8-13(14)12-15/h5-6,8-9H,4,7,10-12H2,1-3H3.
What are the key properties of 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide has a molecular weight of 318.87 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 102998550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).