N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide

C8H13BrClN3O2S — CID 106316093

IUPACN-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCC(CBr)CNS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C8H13BrClN3O2S/c1-6(3-9)4-12-16(14,15)8-7(10)5-11-13(8)2/h5-6,12H,3-4H2,1-2H3
InChIKeyTWXXXABXPJGMKX-UHFFFAOYSA-N
MW330.64 g/mol
LogP1.38
Rot. Bonds5

About N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide

N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide (PubChem CID 106316093) has the molecular formula C8H13BrClN3O2S and a molecular weight of 330.64 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
PubChem CID106316093
Molecular FormulaC8H13BrClN3O2S
Molecular Weight330.64 g/mol
Exact Mass328.96
IUPAC NameN-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCC(CBr)CNS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C8H13BrClN3O2S/c1-6(3-9)4-12-16(14,15)8-7(10)5-11-13(8)2/h5-6,12H,3-4H2,1-2H3
InChIKeyTWXXXABXPJGMKX-UHFFFAOYSA-N
XLogP1.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 51.38
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-[2-(2-bromoethyl)pentyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 114172636
N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316126
4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-5-sulfonamide
CID 114150458
methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
CID 114172625
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
CID 114150470
4-chloro-N-[(2S)-1-hydroxypropan-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106150769
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316226
4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide
CID 106150633
N-[3-(bromomethyl)pentan-3-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316050
4-chloro-N-(5-chloro-2,2-dimethylpentyl)-1-methylpyrazole-5-sulfonamide
CID 114172640
(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]propanoic acid
CID 106139067

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide (CID 106316093) is N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide is CC(CBr)CNS(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide?
The InChIKey is TWXXXABXPJGMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrClN3O2S/c1-6(3-9)4-12-16(14,15)8-7(10)5-11-13(8)2/h5-6,12H,3-4H2,1-2H3.
What are the key properties of N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide?
N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide has a molecular weight of 330.64 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106316093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).