4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide

C13H18BrCl2NO2S — CID 106256254

IUPAC4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrCl2NO2S/c1-3-13(4-2,8-15)9-17-20(18,19)12-6-5-10(14)7-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeyMNZHZKOCZGKOCV-UHFFFAOYSA-N
MW403.17 g/mol
LogP4.43
Rot. Bonds7

About 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide

4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide (PubChem CID 106256254) has the molecular formula C13H18BrCl2NO2S and a molecular weight of 403.17 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
PubChem CID106256254
Molecular FormulaC13H18BrCl2NO2S
Molecular Weight403.17 g/mol
Exact Mass400.96
IUPAC Name4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrCl2NO2S/c1-3-13(4-2,8-15)9-17-20(18,19)12-6-5-10(14)7-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeyMNZHZKOCZGKOCV-UHFFFAOYSA-N
XLogP4.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.17
LogP ≤ 54.43
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

4-bromo-2-chloro-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65110641
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-2-chlorobenzenesulfonamide
CID 106145779
5-bromo-4-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
CID 106256219
4-bromo-2-chloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79089778
2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256028
4-bromo-2-chloro-N-(2-methyl-2-thiophen-2-ylpropyl)benzenesulfonamide
CID 80524040
3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256201
4-bromo-N-(3-bromopropyl)-2-chlorobenzenesulfonamide
CID 43133710
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256101
4-bromo-N-butan-2-yl-2-chlorobenzenesulfonamide
CID 42997510
3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
CID 114164898
2-[(4-bromo-2-chlorophenyl)sulfonylamino]-N,N-dimethylacetamide
CID 40753294

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide (CID 106256254) is 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide is CCC(CC)(CCl)CNS(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
The InChIKey is MNZHZKOCZGKOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl2NO2S/c1-3-13(4-2,8-15)9-17-20(18,19)12-6-5-10(14)7-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide?
4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide has a molecular weight of 403.17 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide is sourced from PubChem (CID 106256254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).