N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide

C12H20BrN3O2S — CID 114295432

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCC1CCCCC1CBr
InChIInChI=1S/C12H20BrN3O2S/c1-9-12(8-14-16-9)19(17,18)15-7-11-5-3-2-4-10(11)6-13/h8,10-11,15H,2-7H2,1H3,(H,14,16)
InChIKeyLSTURYHPWAGORX-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.20
Rot. Bonds5

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

N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 114295432) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID114295432
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCC1CCCCC1CBr
InChIInChI=1S/C12H20BrN3O2S/c1-9-12(8-14-16-9)19(17,18)15-7-11-5-3-2-4-10(11)6-13/h8,10-11,15H,2-7H2,1H3,(H,14,16)
InChIKeyLSTURYHPWAGORX-UHFFFAOYSA-N
XLogP2.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.20
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-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 113271773
N-[2-(bromomethyl)cyclohexyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106367741
N-(2-cyclopentylethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54932976
5-methyl-N-(piperidin-4-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 60912088
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methyl-1H-imidazole-5-sulfonamide
CID 113271323
N-[(3-aminocyclopentyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 114146770
N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide
CID 114295398
5-methyl-N-(piperidin-3-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 60912089
5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-pyrazole-4-sulfonamide
CID 79350868
N-[(3-hydroxycyclobutyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 66006522
N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114295478
N-cyclooctyl-5-methyl-1H-pyrazole-4-sulfonamide
CID 54930247

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide (CID 114295432) is N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]ncc1S(=O)(=O)NCC1CCCCC1CBr.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is LSTURYHPWAGORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-9-12(8-14-16-9)19(17,18)15-7-11-5-3-2-4-10(11)6-13/h8,10-11,15H,2-7H2,1H3,(H,14,16).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 114295432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).