N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide

C7H10BrF2N3O2S — CID 107492794

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(c1ccn[nH]1)N(CCBr)CC(F)F
InChIInChI=1S/C7H10BrF2N3O2S/c8-2-4-13(5-6(9)10)16(14,15)7-1-3-11-12-7/h1,3,6H,2,4-5H2,(H,11,12)
InChIKeyVOVKZGGVFOQSPI-UHFFFAOYSA-N
MW318.14 g/mol
LogP1.06
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 107492794) has the molecular formula C7H10BrF2N3O2S and a molecular weight of 318.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide
PubChem CID107492794
Molecular FormulaC7H10BrF2N3O2S
Molecular Weight318.14 g/mol
Exact Mass316.96
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(c1ccn[nH]1)N(CCBr)CC(F)F
InChIInChI=1S/C7H10BrF2N3O2S/c8-2-4-13(5-6(9)10)16(14,15)7-1-3-11-12-7/h1,3,6H,2,4-5H2,(H,11,12)
InChIKeyVOVKZGGVFOQSPI-UHFFFAOYSA-N
XLogP1.06
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 51.06
H-Bond Donors ≤ 51
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-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide (CID 107492794) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide is O=S(=O)(c1ccn[nH]1)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is VOVKZGGVFOQSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrF2N3O2S/c8-2-4-13(5-6(9)10)16(14,15)7-1-3-11-12-7/h1,3,6H,2,4-5H2,(H,11,12).
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 318.14 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 107492794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).