N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C12H22BrN3O2S — CID 106118418

IUPACN-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H22BrN3O2S/c1-4-5-11(6-7-13)8-14-19(17,18)12-9(2)15-16-10(12)3/h11,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyYTVRYKSMONEWHS-UHFFFAOYSA-N
MW352.30 g/mol
LogP2.51
Rot. Bonds8

About N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 106118418) has the molecular formula C12H22BrN3O2S and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID106118418
Molecular FormulaC12H22BrN3O2S
Molecular Weight352.30 g/mol
Exact Mass351.06
IUPAC NameN-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H22BrN3O2S/c1-4-5-11(6-7-13)8-14-19(17,18)12-9(2)15-16-10(12)3/h11,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyYTVRYKSMONEWHS-UHFFFAOYSA-N
XLogP2.51
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.51
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-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide;hydrochloride
CID 120664979
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
N-hexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43402443
N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 64540635
N-[2-(2-bromoethyl)pentyl]-1H-pyrazole-4-sulfonamide
CID 106118415
(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]pentanoic acid
CID 104935418
N-(2-amino-4,4-dimethylpentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 107159005
1-bromo-3-[(dimethylsulfamoylamino)methyl]hexane
CID 106118384
N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43420752
N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65033381
N-[2-ethyl-2-(hydroxymethyl)butyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 103914972
3,5-dimethyl-N-(3-methylsulfanylbutyl)-1H-pyrazole-4-sulfonamide
CID 115901933

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 106118418) is N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is CCCC(CCBr)CNS(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is YTVRYKSMONEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O2S/c1-4-5-11(6-7-13)8-14-19(17,18)12-9(2)15-16-10(12)3/h11,14H,4-8H2,1-3H3,(H,15,16).
What are the key properties of N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 352.30 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106118418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).