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

C8H15BrN4O4S — CID 106898562

IUPAC5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CCO)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H15BrN4O4S/c1-13-8(7(9)10-12-13)18(15,16)11-6(3-4-14)5-17-2/h6,11,14H,3-5H2,1-2H3
InChIKeyLOKYFWMRFYOLQK-UHFFFAOYSA-N
MW343.20 g/mol
LogP-0.75
Rot. Bonds7

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

5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106898562) has the molecular formula C8H15BrN4O4S and a molecular weight of 343.20 g/mol. Its IUPAC name is 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106898562
Molecular FormulaC8H15BrN4O4S
Molecular Weight343.20 g/mol
Exact Mass342.00
IUPAC Name5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CCO)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H15BrN4O4S/c1-13-8(7(9)10-12-13)18(15,16)11-6(3-4-14)5-17-2/h6,11,14H,3-5H2,1-2H3
InChIKeyLOKYFWMRFYOLQK-UHFFFAOYSA-N
XLogP-0.75
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 103354564
5-bromo-N-[2-(2-hydroxyethoxy)ethyl]-3-methyltriazole-4-sulfonamide
CID 103354585
5-bromo-N-(2-hydroxy-3-methoxypropyl)-3-methyltriazole-4-sulfonamide
CID 103354591
5-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-methyltriazole-4-sulfonamide
CID 103354592
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-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
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106158175
5-bromo-N-(4-bromo-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106158394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106898562) is 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide is COCC(CCO)NS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is LOKYFWMRFYOLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN4O4S/c1-13-8(7(9)10-12-13)18(15,16)11-6(3-4-14)5-17-2/h6,11,14H,3-5H2,1-2H3.
What are the key properties of 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 343.20 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106898562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).