5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide

C8H14Br2N4O3S — CID 106158394

IUPAC5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H14Br2N4O3S/c1-14-8(7(10)11-13-14)18(15,16)12-6(3-4-9)5-17-2/h6,12H,3-5H2,1-2H3
InChIKeyBXBLFOXZZNNLIA-UHFFFAOYSA-N
MW406.10 g/mol
LogP0.66
Rot. Bonds7

About 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106158394) has the molecular formula C8H14Br2N4O3S and a molecular weight of 406.10 g/mol. Its IUPAC name is 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106158394
Molecular FormulaC8H14Br2N4O3S
Molecular Weight406.10 g/mol
Exact Mass403.92
IUPAC Name5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H14Br2N4O3S/c1-14-8(7(10)11-13-14)18(15,16)12-6(3-4-9)5-17-2/h6,12H,3-5H2,1-2H3
InChIKeyBXBLFOXZZNNLIA-UHFFFAOYSA-N
XLogP0.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide
CID 106468008
5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-3-methyltriazole-4-sulfonamide
CID 106898590
5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide
CID 103354546
5-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 103354564
5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 103354604
5-bromo-N-(2-ethoxypropyl)-3-methyltriazole-4-sulfonamide
CID 103354605
5-bromo-N-(2-methoxycyclopentyl)-3-methyltriazole-4-sulfonamide
CID 103354638
5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide
CID 103354670
5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide
CID 103354675
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methyltriazole-4-sulfonamide
CID 103354687
5-bromo-3-methyl-N-(oxolan-3-yl)triazole-4-sulfonamide
CID 103354692
5-bromo-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 105651760

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106158394) is 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide is COCC(CCBr)NS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is BXBLFOXZZNNLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2N4O3S/c1-14-8(7(10)11-13-14)18(15,16)12-6(3-4-9)5-17-2/h6,12H,3-5H2,1-2H3.
What are the key properties of 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 406.10 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106158394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).