2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide

C13H18Br3NO2S — CID 106256028

IUPAC2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide
SMILESCCC(CC)(CBr)CNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H18Br3NO2S/c1-3-13(4-2,8-14)9-17-20(18,19)12-7-10(15)5-6-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeySEEMIRRWFUYFEA-UHFFFAOYSA-N
MW492.07 g/mol
LogP4.69
Rot. Bonds7

About 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide

2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide (PubChem CID 106256028) has the molecular formula C13H18Br3NO2S and a molecular weight of 492.07 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide
PubChem CID106256028
Molecular FormulaC13H18Br3NO2S
Molecular Weight492.07 g/mol
Exact Mass488.86
IUPAC Name2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide
SMILESCCC(CC)(CBr)CNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H18Br3NO2S/c1-3-13(4-2,8-14)9-17-20(18,19)12-7-10(15)5-6-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeySEEMIRRWFUYFEA-UHFFFAOYSA-N
XLogP4.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 54.69
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

2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256254
5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide
CID 106255936
2,5-dibromo-N-[3-(ethylamino)propyl]benzenesulfonamide
CID 43606581
N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
CID 106256050
N-(2-amino-2-ethylbutyl)-5-bromo-2-methylbenzenesulfonamide
CID 115306000
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
2,5-dibromo-N-(3-chloropentyl)benzenesulfonamide
CID 113498030
2,5-dibromo-N-(4-bromo-2-methylbutyl)benzenesulfonamide
CID 114295168
ethyl 3-[(2,5-dibromophenyl)sulfonylamino]propanoate
CID 60643187
2,5-dibromo-N-ethoxybenzenesulfonamide
CID 60700593
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297785

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide (CID 106256028) is 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide is CCC(CC)(CBr)CNS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide?
The InChIKey is SEEMIRRWFUYFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br3NO2S/c1-3-13(4-2,8-14)9-17-20(18,19)12-7-10(15)5-6-11(12)16/h5-7,17H,3-4,8-9H2,1-2H3.
What are the key properties of 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide?
2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide has a molecular weight of 492.07 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide is sourced from PubChem (CID 106256028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).