N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide

C8H11BrClF2N3O2S — CID 114172630

IUPACN-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCBr)CC(F)F
InChIInChI=1S/C8H11BrClF2N3O2S/c1-14-8(6(10)4-13-14)18(16,17)15(3-2-9)5-7(11)12/h4,7H,2-3,5H2,1H3
InChIKeyLKJUQMPRAVUGNN-UHFFFAOYSA-N
MW366.62 g/mol
LogP1.72
Rot. Bonds6

About N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide

N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide (PubChem CID 114172630) has the molecular formula C8H11BrClF2N3O2S and a molecular weight of 366.62 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide
PubChem CID114172630
Molecular FormulaC8H11BrClF2N3O2S
Molecular Weight366.62 g/mol
Exact Mass364.94
IUPAC NameN-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCBr)CC(F)F
InChIInChI=1S/C8H11BrClF2N3O2S/c1-14-8(6(10)4-13-14)18(16,17)15(3-2-9)5-7(11)12/h4,7H,2-3,5H2,1H3
InChIKeyLKJUQMPRAVUGNN-UHFFFAOYSA-N
XLogP1.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.62
LogP ≤ 51.72
H-Bond Donors ≤ 50
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-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide (CID 114172630) is N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide?
The InChIKey is LKJUQMPRAVUGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClF2N3O2S/c1-14-8(6(10)4-13-14)18(16,17)15(3-2-9)5-7(11)12/h4,7H,2-3,5H2,1H3.
What are the key properties of N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide?
N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide has a molecular weight of 366.62 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-chloro-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 114172630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).