3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide

C13H19Cl2NO2S — CID 106256101

IUPAC3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H19Cl2NO2S/c1-3-13(4-2,9-14)10-16-19(17,18)12-7-5-6-11(15)8-12/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyNYTKWXCIIZBXSO-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.66
Rot. Bonds7

About 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide

3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide (PubChem CID 106256101) has the molecular formula C13H19Cl2NO2S and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
PubChem CID106256101
Molecular FormulaC13H19Cl2NO2S
Molecular Weight324.27 g/mol
Exact Mass323.05
IUPAC Name3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H19Cl2NO2S/c1-3-13(4-2,9-14)10-16-19(17,18)12-7-5-6-11(15)8-12/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyNYTKWXCIIZBXSO-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256201
4-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzenesulfonamide
CID 103844707
3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzenesulfonamide
CID 103844855
N-[2-(aminomethyl)-2-ethylbutyl]-3-methylbenzenesulfonamide
CID 106251096
4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256254
N-(3-aminopropyl)-3-chlorobenzenesulfonamide;hydrochloride
CID 119962046
N-(2-bromopropyl)-3-chlorobenzenesulfonamide
CID 114295767
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
3-chloro-N-(3-chlorophenyl)sulfonylbenzenesulfonamide
CID 18537457
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
CID 106251271
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide (CID 106256101) is 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide is CCC(CC)(CCl)CNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The InChIKey is NYTKWXCIIZBXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO2S/c1-3-13(4-2,9-14)10-16-19(17,18)12-7-5-6-11(15)8-12/h5-8,16H,3-4,9-10H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide has a molecular weight of 324.27 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide is sourced from PubChem (CID 106256101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).