N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide

C9H16BrN3O2S — CID 106169959

IUPACN-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H16BrN3O2S/c1-3-9(2,4-5-10)13-16(14,15)8-6-11-12-7-8/h6-7,13H,3-5H2,1-2H3,(H,11,12)
InChIKeyYZGMNPVMAGMIET-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.64
Rot. Bonds6

About N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide

N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide (PubChem CID 106169959) has the molecular formula C9H16BrN3O2S and a molecular weight of 310.22 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide
PubChem CID106169959
Molecular FormulaC9H16BrN3O2S
Molecular Weight310.22 g/mol
Exact Mass309.01
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H16BrN3O2S/c1-3-9(2,4-5-10)13-16(14,15)8-6-11-12-7-8/h6-7,13H,3-5H2,1-2H3,(H,11,12)
InChIKeyYZGMNPVMAGMIET-UHFFFAOYSA-N
XLogP1.64
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide (CID 106169959) is N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide is CCC(C)(CCBr)NS(=O)(=O)c1cn[nH]c1.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide?
The InChIKey is YZGMNPVMAGMIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O2S/c1-3-9(2,4-5-10)13-16(14,15)8-6-11-12-7-8/h6-7,13H,3-5H2,1-2H3,(H,11,12).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide?
N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide has a molecular weight of 310.22 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106169959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).