3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide

C13H18Cl3NO2S — CID 106256201

IUPAC3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H18Cl3NO2S/c1-3-13(4-2,8-14)9-17-20(18,19)12-6-10(15)5-11(16)7-12/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeySOSHJMSGSNLZJF-UHFFFAOYSA-N
MW358.72 g/mol
LogP4.32
Rot. Bonds7

About 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide

3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide (PubChem CID 106256201) has the molecular formula C13H18Cl3NO2S and a molecular weight of 358.72 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
PubChem CID106256201
Molecular FormulaC13H18Cl3NO2S
Molecular Weight358.72 g/mol
Exact Mass357.01
IUPAC Name3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H18Cl3NO2S/c1-3-13(4-2,8-14)9-17-20(18,19)12-6-10(15)5-11(16)7-12/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeySOSHJMSGSNLZJF-UHFFFAOYSA-N
XLogP4.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.72
LogP ≤ 54.32
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-ethyl-2-(hydroxymethyl)butyl]benzenesulfonamide
CID 103844855
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256101
4-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzenesulfonamide
CID 103844707
4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256254
3-[(3,5-dichlorophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427533
5-bromo-4-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
CID 106256219
3,5-dichloro-N-(2-chloroethyl)benzenesulfonamide
CID 61287690
4-chloro-N-[(4S)-4-[[(4-chlorophenyl)sulfonylamino]methyl]-4-ethyloctyl]benzenesulfonamide
CID 98157755
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
CID 106251271
3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
CID 114164898
N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106256173
N-(2-aminobutyl)-3,5-dichlorobenzenesulfonamide
CID 63730553

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide (CID 106256201) is 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide is CCC(CC)(CCl)CNS(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The InChIKey is SOSHJMSGSNLZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO2S/c1-3-13(4-2,8-14)9-17-20(18,19)12-6-10(15)5-11(16)7-12/h5-7,17H,3-4,8-9H2,1-2H3.
What are the key properties of 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide has a molecular weight of 358.72 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide is sourced from PubChem (CID 106256201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).