5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide

C9H15BrN4O3S — CID 103354679

IUPAC5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCC(=O)C(C)(C)C
InChIInChI=1S/C9H15BrN4O3S/c1-9(2,3)6(15)5-11-18(16,17)8-7(10)12-13-14(8)4/h11H,5H2,1-4H3
InChIKeyAOPIVLYHWKEBIX-UHFFFAOYSA-N
MW339.22 g/mol
LogP0.47
Rot. Bonds4

About 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide (PubChem CID 103354679) has the molecular formula C9H15BrN4O3S and a molecular weight of 339.22 g/mol. Its IUPAC name is 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide
PubChem CID103354679
Molecular FormulaC9H15BrN4O3S
Molecular Weight339.22 g/mol
Exact Mass338.00
IUPAC Name5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCC(=O)C(C)(C)C
InChIInChI=1S/C9H15BrN4O3S/c1-9(2,3)6(15)5-11-18(16,17)8-7(10)12-13-14(8)4/h11H,5H2,1-4H3
InChIKeyAOPIVLYHWKEBIX-UHFFFAOYSA-N
XLogP0.47
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide (CID 103354679) is 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCC(=O)C(C)(C)C.
What is the InChIKey of 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is AOPIVLYHWKEBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O3S/c1-9(2,3)6(15)5-11-18(16,17)8-7(10)12-13-14(8)4/h11H,5H2,1-4H3.
What are the key properties of 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 339.22 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 103354679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).