N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide

C11H20BrN3O2S — CID 113271242

IUPACN-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(C)CCBr
InChIInChI=1S/C11H20BrN3O2S/c1-8(5-6-12)7-13-18(16,17)11-9(2)14-15(4)10(11)3/h8,13H,5-7H2,1-4H3
InChIKeyPAUZKVLEUYYSFP-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.74
Rot. Bonds6

About N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 113271242) has the molecular formula C11H20BrN3O2S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID113271242
Molecular FormulaC11H20BrN3O2S
Molecular Weight338.27 g/mol
Exact Mass337.05
IUPAC NameN-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(C)CCBr
InChIInChI=1S/C11H20BrN3O2S/c1-8(5-6-12)7-13-18(16,17)11-9(2)14-15(4)10(11)3/h8,13H,5-7H2,1-4H3
InChIKeyPAUZKVLEUYYSFP-UHFFFAOYSA-N
XLogP1.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62666487
N-(2-ethylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 115613419
N-(2-cyanopropyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62653855
N'-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanimidamide
CID 76953266
1,3,5-trimethyl-N-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 62658927
N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 95142288
1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide
CID 55028509
1,3,5-trimethyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684327
N-(2-chloro-2-phenylethyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 65033281
3-amino-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-sulfonamide
CID 105357896
1,3,5-trimethyl-N-[2-(propylamino)ethyl]pyrazole-4-sulfonamide
CID 55100929
N-(4-amino-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 106141584

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 113271242) is N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)CCBr.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is PAUZKVLEUYYSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O2S/c1-8(5-6-12)7-13-18(16,17)11-9(2)14-15(4)10(11)3/h8,13H,5-7H2,1-4H3.
What are the key properties of N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(4-bromo-2-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 338.27 g/mol, XLogP of 1.74, 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-methylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 113271242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).