N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide

C13H14F3N3O3S — CID 71998842

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide
SMILESO=S(=O)(CCOc1ccc(F)cc1)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C13H14F3N3O3S/c14-10-1-3-12(4-2-10)22-5-6-23(20,21)18-11-7-17-19(8-11)9-13(15)16/h1-4,7-8,13,18H,5-6,9H2
InChIKeyIBFIJSKLBUYZDI-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.11
Rot. Bonds8

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide (PubChem CID 71998842) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide
PubChem CID71998842
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide
SMILESO=S(=O)(CCOc1ccc(F)cc1)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C13H14F3N3O3S/c14-10-1-3-12(4-2-10)22-5-6-23(20,21)18-11-7-17-19(8-11)9-13(15)16/h1-4,7-8,13,18H,5-6,9H2
InChIKeyIBFIJSKLBUYZDI-UHFFFAOYSA-N
XLogP2.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide (CID 71998842) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide is O=S(=O)(CCOc1ccc(F)cc1)Nc1cnn(CC(F)F)c1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide?
The InChIKey is IBFIJSKLBUYZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c14-10-1-3-12(4-2-10)22-5-6-23(20,21)18-11-7-17-19(8-11)9-13(15)16/h1-4,7-8,13,18H,5-6,9H2.
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide has a molecular weight of 349.33 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(4-fluorophenoxy)ethanesulfonamide is sourced from PubChem (CID 71998842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).