N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide

C12H20ClN3O2S — CID 65032368

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide
SMILESCC1CCCC(CCl)(NS(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C12H20ClN3O2S/c1-10-4-3-5-12(6-10,9-13)15-19(17,18)11-7-14-16(2)8-11/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyLLRHNHCDWHPLNC-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.89
Rot. Bonds4

About N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 65032368) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide
PubChem CID65032368
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide
SMILESCC1CCCC(CCl)(NS(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C12H20ClN3O2S/c1-10-4-3-5-12(6-10,9-13)15-19(17,18)11-7-14-16(2)8-11/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyLLRHNHCDWHPLNC-UHFFFAOYSA-N
XLogP1.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.89
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-[1-(chloromethyl)cyclopentyl]-1-methylpyrazole-4-sulfonamide
CID 65030778
N-[1-(hydroxymethyl)cyclopentyl]-1-methylpyrazole-4-sulfonamide
CID 62521953
1-(chloromethyl)-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 103015202
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,5-difluorobenzenesulfonamide
CID 65032875
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 115456681
1-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]pyrazole-4-sulfonamide
CID 94081659
1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide
CID 97353102
4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527403
N-[1-(aminomethyl)-3-methylcyclohexyl]-5-fluoropyridine-3-sulfonamide
CID 63765090
N-(2-chloroethyl)-1-methylpyrazole-4-sulfonamide
CID 62062630
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide
CID 114293922
N-[1-(bromomethyl)-3-methylcyclohexyl]-1H-imidazole-5-sulfonamide
CID 114293943

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide (CID 65032368) is N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide is CC1CCCC(CCl)(NS(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is LLRHNHCDWHPLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-10-4-3-5-12(6-10,9-13)15-19(17,18)11-7-14-16(2)8-11/h7-8,10,15H,3-6,9H2,1-2H3.
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 305.83 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 65032368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).