N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide

C12H20ClN3O2S — CID 113444051

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)NCC1(CCl)CCCCC1
InChIInChI=1S/C12H20ClN3O2S/c1-16-11(5-8-14-16)19(17,18)15-10-12(9-13)6-3-2-4-7-12/h5,8,15H,2-4,6-7,9-10H2,1H3
InChIKeyPTEIBPDRFYUWMI-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.89
Rot. Bonds5

About N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide

N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide (PubChem CID 113444051) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide
PubChem CID113444051
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)NCC1(CCl)CCCCC1
InChIInChI=1S/C12H20ClN3O2S/c1-16-11(5-8-14-16)19(17,18)15-10-12(9-13)6-3-2-4-7-12/h5,8,15H,2-4,6-7,9-10H2,1H3
InChIKeyPTEIBPDRFYUWMI-UHFFFAOYSA-N
XLogP1.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-(hydroxymethyl)cyclopropyl]methyl]-2-methylpyrazole-3-sulfonamide
CID 104710131
N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide
CID 104710572
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 104710096
N-[[1-(chloromethyl)cyclopentyl]methyl]-1H-pyrazole-5-sulfonamide
CID 102694040
N-(5-chloropentyl)-2-methylpyrazole-3-sulfonamide
CID 107322765
2-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide
CID 136531661
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methylthiophene-2-sulfonamide
CID 103970067
4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 104709737
2-methyl-N-[3-(methylamino)propyl]pyrazole-3-sulfonamide
CID 104709474
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 115456681
N-[2-(cycloheptylamino)ethyl]-2-methylpyrazole-3-sulfonamide
CID 104710326
2-methyl-N-[2-(propan-2-ylamino)ethyl]pyrazole-3-sulfonamide
CID 104710232

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide (CID 113444051) is N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide is Cn1nccc1S(=O)(=O)NCC1(CCl)CCCCC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide?
The InChIKey is PTEIBPDRFYUWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-16-11(5-8-14-16)19(17,18)15-10-12(9-13)6-3-2-4-7-12/h5,8,15H,2-4,6-7,9-10H2,1H3.
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide has a molecular weight of 305.83 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 113444051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).