N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C13H22ClN3O2S — CID 63396431

IUPACN-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(CCCl)C1CCCCC1
InChIInChI=1S/C13H22ClN3O2S/c1-10-13(11(2)16-15-10)20(18,19)17(9-8-14)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,15,16)
InChIKeyUBZNPDNPZRMZLY-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.59
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 63396431) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID63396431
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(CCCl)C1CCCCC1
InChIInChI=1S/C13H22ClN3O2S/c1-10-13(11(2)16-15-10)20(18,19)17(9-8-14)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,15,16)
InChIKeyUBZNPDNPZRMZLY-UHFFFAOYSA-N
XLogP2.59
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[cyclopentyl(methylsulfonyl)amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113065786
N-(2-hydroxyethyl)-3,5-dimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-sulfonamide
CID 60959718
N-cyclopropyl-3,5-dimethyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 106599631
N-(2-chloroethyl)-N-cyclohexylmethanesulfonamide
CID 63396860
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 60958748
N,3,5-trimethyl-N-(3-methylcyclohexyl)-1H-pyrazole-4-sulfonamide
CID 61447746
N,3,5-trimethyl-N-piperidin-3-yl-1H-pyrazole-4-sulfonamide
CID 60807200
N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65033381
N-cyclohexyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]acetamide
CID 110335603
N-(8-azabicyclo[3.2.1]octan-3-yl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 61231261
3,5-dimethyl-N-(thiolan-2-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 80585796
N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide
CID 102873632

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 63396431) is N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)N(CCCl)C1CCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is UBZNPDNPZRMZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-10-13(11(2)16-15-10)20(18,19)17(9-8-14)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,15,16).
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 319.86 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 63396431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).