N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide

C11H20ClN3O2S — CID 106256173

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C11H20ClN3O2S/c1-4-11(5-2,7-12)8-14-18(16,17)10-6-13-15-9(10)3/h6,14H,4-5,7-8H2,1-3H3,(H,13,15)
InChIKeyGWUIPMZCYSEGNV-UHFFFAOYSA-N
MW293.82 g/mol
LogP2.04
Rot. Bonds7

About N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide

N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 106256173) has the molecular formula C11H20ClN3O2S and a molecular weight of 293.82 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID106256173
Molecular FormulaC11H20ClN3O2S
Molecular Weight293.82 g/mol
Exact Mass293.10
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C11H20ClN3O2S/c1-4-11(5-2,7-12)8-14-18(16,17)10-6-13-15-9(10)3/h6,14H,4-5,7-8H2,1-3H3,(H,13,15)
InChIKeyGWUIPMZCYSEGNV-UHFFFAOYSA-N
XLogP2.04
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 52.04
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-(2-amino-2-ethylbutyl)-5-methyl-1H-pyrazole-4-sulfonamide;hydrochloride
CID 119999938
5-methyl-N-(2-methyl-2-methylsulfonylpropyl)-1H-pyrazole-4-sulfonamide
CID 79555430
N-(5-chloro-2,2-dimethylpentyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 114149847
N-(2-methoxy-2-methylpropyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 115650780
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
CID 115427439
N'-hydroxy-2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanimidamide
CID 104873862
N-(2-chloro-3-ethylpentyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106288856
5-methyl-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 61249309
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 107868336
N-[(2R)-2-hydroxypropyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 83030940
N-ethoxy-5-methyl-1H-pyrazole-4-sulfonamide
CID 64973901
5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-pyrazole-4-sulfonamide
CID 79350868

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide (CID 106256173) is N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide is CCC(CC)(CCl)CNS(=O)(=O)c1cn[nH]c1C.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is GWUIPMZCYSEGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O2S/c1-4-11(5-2,7-12)8-14-18(16,17)10-6-13-15-9(10)3/h6,14H,4-5,7-8H2,1-3H3,(H,13,15).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide?
N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 293.82 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106256173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).