N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide

C12H20ClN3O2S — CID 103970083

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCC1(CCl)CCCCC1
InChIInChI=1S/C12H20ClN3O2S/c1-10-11(7-14-16-10)19(17,18)15-9-12(8-13)5-3-2-4-6-12/h7,15H,2-6,8-9H2,1H3,(H,14,16)
InChIKeyDJBGUOSQQIBVGA-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.19
Rot. Bonds5

About N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide

N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 103970083) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID103970083
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCC1(CCl)CCCCC1
InChIInChI=1S/C12H20ClN3O2S/c1-10-11(7-14-16-10)19(17,18)15-9-12(8-13)5-3-2-4-6-12/h7,15H,2-6,8-9H2,1H3,(H,14,16)
InChIKeyDJBGUOSQQIBVGA-UHFFFAOYSA-N
XLogP2.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.19
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

5-amino-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide
CID 103965259
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 65121358
N-[[1-(chloromethyl)cyclopentyl]methyl]-1H-pyrazole-5-sulfonamide
CID 102694040
N-[1-(aminomethyl)cycloheptyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 54929898
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 65121845
5-amino-N-[(1-hydroxycyclohexyl)methyl]-1H-pyrazole-4-sulfonamide
CID 65103400
5-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrazole-4-sulfonamide
CID 112690581
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methylthiophene-2-sulfonamide
CID 103970067
5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-pyrazole-4-sulfonamide
CID 79350868
N-(2-methoxy-2-methylpropyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 115650780
N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106256173
N-(2-chloro-3-ethylpentyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106288856

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide (CID 103970083) is N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]ncc1S(=O)(=O)NCC1(CCl)CCCCC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is DJBGUOSQQIBVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-10-11(7-14-16-10)19(17,18)15-9-12(8-13)5-3-2-4-6-12/h7,15H,2-6,8-9H2,1H3,(H,14,16).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 103970083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).