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

C8H14BrClN4O3S — CID 106158175

IUPAC5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CCCl)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H14BrClN4O3S/c1-14-8(7(9)11-13-14)18(15,16)12-6(3-4-10)5-17-2/h6,12H,3-5H2,1-2H3
InChIKeyCJKMDXLCYFNEPM-UHFFFAOYSA-N
MW361.65 g/mol
LogP0.50
Rot. Bonds7

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

5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106158175) has the molecular formula C8H14BrClN4O3S and a molecular weight of 361.65 g/mol. Its IUPAC name is 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106158175
Molecular FormulaC8H14BrClN4O3S
Molecular Weight361.65 g/mol
Exact Mass359.97
IUPAC Name5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CCCl)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H14BrClN4O3S/c1-14-8(7(9)11-13-14)18(15,16)12-6(3-4-10)5-17-2/h6,12H,3-5H2,1-2H3
InChIKeyCJKMDXLCYFNEPM-UHFFFAOYSA-N
XLogP0.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide
CID 103354675
5-bromo-3-methyl-N-(oxolan-3-yl)triazole-4-sulfonamide
CID 103354692
5-bromo-N-(4-chloropentyl)-3-methyltriazole-4-sulfonamide
CID 106135385
5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106158394
5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106185017
5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106185357
5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide
CID 106305799
5-bromo-N-(2-chlorocyclopentyl)-3-methyltriazole-4-sulfonamide
CID 106444256
5-bromo-N-(2-methoxyethyl)-3-methyltriazole-4-sulfonamide
CID 106466226

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106158175) is 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide is COCC(CCCl)NS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is CJKMDXLCYFNEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrClN4O3S/c1-14-8(7(9)11-13-14)18(15,16)12-6(3-4-10)5-17-2/h6,12H,3-5H2,1-2H3.
What are the key properties of 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 361.65 g/mol, XLogP of 0.50, 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-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106158175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).