N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide

C11H18BrN3O2S — CID 113271773

IUPACN-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCC1CCCCC1Br
InChIInChI=1S/C11H18BrN3O2S/c1-8-11(7-13-15-8)18(16,17)14-6-9-4-2-3-5-10(9)12/h7,9-10,14H,2-6H2,1H3,(H,13,15)
InChIKeySJYMRKHVYQHMPX-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.95
Rot. Bonds4

About N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide

N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 113271773) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID113271773
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC NameN-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCC1CCCCC1Br
InChIInChI=1S/C11H18BrN3O2S/c1-8-11(7-13-15-8)18(16,17)14-6-9-4-2-3-5-10(9)12/h7,9-10,14H,2-6H2,1H3,(H,13,15)
InChIKeySJYMRKHVYQHMPX-UHFFFAOYSA-N
XLogP1.95
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.95
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

N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 114295432
N-(2-bromocyclohexyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 114297377
N-[2-(bromomethyl)cyclohexyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106367741
N-(2-cyclopentylethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54932976
5-methyl-N-(piperidin-4-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 60912088
N-[(3-aminocyclopentyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 114146770
2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 114297544
5-methyl-N-(piperidin-3-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 60912089
5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-pyrazole-4-sulfonamide
CID 79350868
N-[(3-hydroxycyclobutyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 66006522
N-cyclooctyl-5-methyl-1H-pyrazole-4-sulfonamide
CID 54930247
N-(2-tert-butylcyclohexyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 61248754

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide (CID 113271773) is N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]ncc1S(=O)(=O)NCC1CCCCC1Br.
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is SJYMRKHVYQHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-8-11(7-13-15-8)18(16,17)14-6-9-4-2-3-5-10(9)12/h7,9-10,14H,2-6H2,1H3,(H,13,15).
What are the key properties of N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide?
N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 336.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 113271773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).