N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide

C10H18BrN3O2S — CID 106145835

IUPACN-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(C)(C)CCBr)cn1
InChIInChI=1S/C10H18BrN3O2S/c1-10(2,4-5-11)8-13-17(15,16)9-6-12-14(3)7-9/h6-7,13H,4-5,8H2,1-3H3
InChIKeyUGXLKNIIEAUUDR-UHFFFAOYSA-N
MW324.24 g/mol
LogP1.51
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide

N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide (PubChem CID 106145835) has the molecular formula C10H18BrN3O2S and a molecular weight of 324.24 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide
PubChem CID106145835
Molecular FormulaC10H18BrN3O2S
Molecular Weight324.24 g/mol
Exact Mass323.03
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(C)(C)CCBr)cn1
InChIInChI=1S/C10H18BrN3O2S/c1-10(2,4-5-11)8-13-17(15,16)9-6-12-14(3)7-9/h6-7,13H,4-5,8H2,1-3H3
InChIKeyUGXLKNIIEAUUDR-UHFFFAOYSA-N
XLogP1.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-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 N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide (CID 106145835) is N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCC(C)(C)CCBr)cn1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide?
The InChIKey is UGXLKNIIEAUUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O2S/c1-10(2,4-5-11)8-13-17(15,16)9-6-12-14(3)7-9/h6-7,13H,4-5,8H2,1-3H3.
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide?
N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide has a molecular weight of 324.24 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 106145835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).