N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide

C11H18BrN3O2S — CID 112753047

IUPACN-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)NC1CCC(CBr)CC1
InChIInChI=1S/C11H18BrN3O2S/c1-15-11(6-7-13-15)18(16,17)14-10-4-2-9(8-12)3-5-10/h6-7,9-10,14H,2-5,8H2,1H3
InChIKeyBBQMEEMAAQDMMK-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.65
Rot. Bonds4

About N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide

N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide (PubChem CID 112753047) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide
PubChem CID112753047
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC NameN-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)NC1CCC(CBr)CC1
InChIInChI=1S/C11H18BrN3O2S/c1-15-11(6-7-13-15)18(16,17)14-10-4-2-9(8-12)3-5-10/h6-7,9-10,14H,2-5,8H2,1H3
InChIKeyBBQMEEMAAQDMMK-UHFFFAOYSA-N
XLogP1.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.65
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-(4-aminocyclohexyl)-2-methylpyrazole-3-sulfonamide;hydrochloride
CID 120708226
N-cyclopentyl-2-methylpyrazole-3-sulfonamide
CID 104709770
methyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 104710389
N-[1-(cyanomethyl)piperidin-4-yl]-2-methylpyrazole-3-sulfonamide
CID 104709882
2-methyl-N-pyrrolidin-3-ylpyrazole-3-sulfonamide
CID 104709475
N-(2-aminocyclohexyl)-2-methylpyrazole-3-sulfonamide
CID 113443991
N-[(3-aminocyclopentyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 114146761
2-[(2-methylpyrazol-3-yl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 104709662
N-[2-(cycloheptylamino)ethyl]-2-methylpyrazole-3-sulfonamide
CID 104710326
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpyrazole-3-sulfonamide
CID 104773010
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-2-methylpyrazole-3-sulfonamide
CID 129003579
N-(6-bromohexyl)-2-methylpyrazole-3-sulfonamide
CID 107848847

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide (CID 112753047) is N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide is Cn1nccc1S(=O)(=O)NC1CCC(CBr)CC1.
What is the InChIKey of N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide?
The InChIKey is BBQMEEMAAQDMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-15-11(6-7-13-15)18(16,17)14-10-4-2-9(8-12)3-5-10/h6-7,9-10,14H,2-5,8H2,1H3.
What are the key properties of N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide?
N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide has a molecular weight of 336.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 112753047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).