5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide

C12H19Br2NO2S2 — CID 106255936

IUPAC5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide
SMILESCCC(CC)(CBr)CNS(=O)(=O)c1cc(Br)sc1C
InChIInChI=1S/C12H19Br2NO2S2/c1-4-12(5-2,7-13)8-15-19(16,17)10-6-11(14)18-9(10)3/h6,15H,4-5,7-8H2,1-3H3
InChIKeySTHDKEWIBWUMQF-UHFFFAOYSA-N
MW433.23 g/mol
LogP4.30
Rot. Bonds7

About 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide

5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide (PubChem CID 106255936) has the molecular formula C12H19Br2NO2S2 and a molecular weight of 433.23 g/mol. Its IUPAC name is 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide
PubChem CID106255936
Molecular FormulaC12H19Br2NO2S2
Molecular Weight433.23 g/mol
Exact Mass430.92
IUPAC Name5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide
SMILESCCC(CC)(CBr)CNS(=O)(=O)c1cc(Br)sc1C
InChIInChI=1S/C12H19Br2NO2S2/c1-4-12(5-2,7-13)8-15-19(16,17)10-6-11(14)18-9(10)3/h6,15H,4-5,7-8H2,1-3H3
InChIKeySTHDKEWIBWUMQF-UHFFFAOYSA-N
XLogP4.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylthiophene-3-sulfonamide
CID 107868332
3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2,2-dimethylpropanamide
CID 106279848
2,5-dibromo-N-[2-(bromomethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256028
N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
CID 106256050
5-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylthiophene-3-sulfonamide
CID 107233929
5-bromo-2-methyl-N-[2-(propylamino)ethyl]thiophene-3-sulfonamide;hydrochloride
CID 120716056
5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide
CID 113254406
5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)thiophene-3-sulfonamide
CID 102907721
5-bromo-2-methyl-N-(2-methylprop-2-enyl)thiophene-3-sulfonamide
CID 114616387
N-[3-(aminomethyl)pentan-3-yl]-5-bromo-2-methylthiophene-3-sulfonamide;hydrochloride
CID 119981138
5-bromo-N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methylthiophene-3-sulfonamide
CID 115456537
2,5-dibromo-N-(2-hydroxy-2-methylbutyl)thiophene-3-sulfonamide
CID 65113447

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide?
The IUPAC name of 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide (CID 106255936) is 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide is CCC(CC)(CBr)CNS(=O)(=O)c1cc(Br)sc1C.
What is the InChIKey of 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide?
The InChIKey is STHDKEWIBWUMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2NO2S2/c1-4-12(5-2,7-13)8-15-19(16,17)10-6-11(14)18-9(10)3/h6,15H,4-5,7-8H2,1-3H3.
What are the key properties of 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide?
5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide has a molecular weight of 433.23 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 106255936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).