N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide

C8H11ClF3N3O2S — CID 107493068

IUPACN-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CCCl)CC(F)(F)F)cn1
InChIInChI=1S/C8H11ClF3N3O2S/c1-14-5-7(4-13-14)18(16,17)15(3-2-9)6-8(10,11)12/h4-5H,2-3,6H2,1H3
InChIKeyFPSXEANYABGZLQ-UHFFFAOYSA-N
MW305.71 g/mol
LogP1.21
Rot. Bonds5

About N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide

N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide (PubChem CID 107493068) has the molecular formula C8H11ClF3N3O2S and a molecular weight of 305.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
PubChem CID107493068
Molecular FormulaC8H11ClF3N3O2S
Molecular Weight305.71 g/mol
Exact Mass305.02
IUPAC NameN-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CCCl)CC(F)(F)F)cn1
InChIInChI=1S/C8H11ClF3N3O2S/c1-14-5-7(4-13-14)18(16,17)15(3-2-9)6-8(10,11)12/h4-5H,2-3,6H2,1H3
InChIKeyFPSXEANYABGZLQ-UHFFFAOYSA-N
XLogP1.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 51.21
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-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide (CID 107493068) is N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)N(CCCl)CC(F)(F)F)cn1.
What is the InChIKey of N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide?
The InChIKey is FPSXEANYABGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O2S/c1-14-5-7(4-13-14)18(16,17)15(3-2-9)6-8(10,11)12/h4-5H,2-3,6H2,1H3.
What are the key properties of N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide?
N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide has a molecular weight of 305.71 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 107493068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).