N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide

C9H15Br2N3O2S — CID 107868336

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C9H15Br2N3O2S/c1-3-9(5-10,6-11)14-17(15,16)8-4-12-13-7(8)2/h4,14H,3,5-6H2,1-2H3,(H,12,13)
InChIKeyNKJIHUFTQNAOGO-UHFFFAOYSA-N
MW389.11 g/mol
LogP1.94
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 107868336) has the molecular formula C9H15Br2N3O2S and a molecular weight of 389.11 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID107868336
Molecular FormulaC9H15Br2N3O2S
Molecular Weight389.11 g/mol
Exact Mass386.93
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C9H15Br2N3O2S/c1-3-9(5-10,6-11)14-17(15,16)8-4-12-13-7(8)2/h4,14H,3,5-6H2,1-2H3,(H,12,13)
InChIKeyNKJIHUFTQNAOGO-UHFFFAOYSA-N
XLogP1.94
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.11
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 103931269
N-(2-amino-2-ethylbutyl)-5-methyl-1H-pyrazole-4-sulfonamide;hydrochloride
CID 119999938
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107868257
N-[2-[ethyl(propyl)amino]ethyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 113248089
5-amino-N-(3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide
CID 106327836
N-ethoxy-5-methyl-1H-pyrazole-4-sulfonamide
CID 64973901
N-[3-(bromomethyl)pentan-3-yl]-1H-pyrazole-4-sulfonamide
CID 114294057
N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106256173
5-methyl-N-(2-methyl-2-methylsulfonylpropyl)-1H-pyrazole-4-sulfonamide
CID 79555430
N-(3-bromo-2-methylpropyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 114298151
5-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylthiophene-3-sulfonamide
CID 107868332
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 114295432

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide (CID 107868336) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1cn[nH]c1C.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is NKJIHUFTQNAOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2N3O2S/c1-3-9(5-10,6-11)14-17(15,16)8-4-12-13-7(8)2/h4,14H,3,5-6H2,1-2H3,(H,12,13).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 389.11 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 107868336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).