N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide

C9H13BrFN3O2S — CID 178036021

IUPACN-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCCC2CC2(F)Br)n1
InChIInChI=1S/C9H13BrFN3O2S/c1-14-5-3-8(13-14)17(15,16)12-4-2-7-6-9(7,10)11/h3,5,7,12H,2,4,6H2,1H3
InChIKeyPNHAVYRBNMZELQ-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.17
Rot. Bonds5

About N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide

N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide (PubChem CID 178036021) has the molecular formula C9H13BrFN3O2S and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide
PubChem CID178036021
Molecular FormulaC9H13BrFN3O2S
Molecular Weight326.19 g/mol
Exact Mass324.99
IUPAC NameN-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCCC2CC2(F)Br)n1
InChIInChI=1S/C9H13BrFN3O2S/c1-14-5-3-8(13-14)17(15,16)12-4-2-7-6-9(7,10)11/h3,5,7,12H,2,4,6H2,1H3
InChIKeyPNHAVYRBNMZELQ-UHFFFAOYSA-N
XLogP1.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide (CID 178036021) is N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)NCCC2CC2(F)Br)n1.
What is the InChIKey of N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide?
The InChIKey is PNHAVYRBNMZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrFN3O2S/c1-14-5-3-8(13-14)17(15,16)12-4-2-7-6-9(7,10)11/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide?
N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide has a molecular weight of 326.19 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-2-fluorocyclopropyl)ethyl]-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 178036021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).