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

C11H18BrN3O2S — CID 114295398

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NCC1CCCCC1CBr)c1cn[nH]c1
InChIInChI=1S/C11H18BrN3O2S/c12-5-9-3-1-2-4-10(9)6-15-18(16,17)11-7-13-14-8-11/h7-10,15H,1-6H2,(H,13,14)
InChIKeyLLGVXLUZYWRGLC-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.89
Rot. Bonds5

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

N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide (PubChem CID 114295398) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide
PubChem CID114295398
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NCC1CCCCC1CBr)c1cn[nH]c1
InChIInChI=1S/C11H18BrN3O2S/c12-5-9-3-1-2-4-10(9)6-15-18(16,17)11-7-13-14-8-11/h7-10,15H,1-6H2,(H,13,14)
InChIKeyLLGVXLUZYWRGLC-UHFFFAOYSA-N
XLogP1.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.89
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-methylcyclopentyl)methyl]-1H-pyrazole-4-sulfonamide
CID 107420200
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 114295432
N-[(4-hydroxycyclohexyl)methyl]-1H-pyrazole-4-sulfonamide
CID 106126673
N-[[2-(bromomethyl)cyclohexyl]methyl]-3,5-dichlorobenzenesulfonamide
CID 114295411
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
CID 114295394
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methyl-1H-imidazole-5-sulfonamide
CID 113271323
N-[2-(aminomethyl)cyclopentyl]-1H-pyrazole-4-sulfonamide
CID 62955865
N-(2-bromocyclohexyl)-1H-pyrazole-4-sulfonamide
CID 114297358
N-[1-(bromomethyl)cyclohexyl]-1H-pyrazole-4-sulfonamide
CID 114293726
N-[[(3R)-1-propylpyrrolidin-3-yl]methyl]-1H-pyrazole-4-sulfonamide
CID 125444048
N-[(1-propylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 122567194
N-(3-bromo-2-methylpropyl)-1H-pyrazole-4-sulfonamide
CID 114298119

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide (CID 114295398) is N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide is O=S(=O)(NCC1CCCCC1CBr)c1cn[nH]c1.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is LLGVXLUZYWRGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c12-5-9-3-1-2-4-10(9)6-15-18(16,17)11-7-13-14-8-11/h7-10,15H,1-6H2,(H,13,14).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 336.26 g/mol, XLogP of 1.89, 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]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 114295398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).