N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide

C11H20F2N4O3S — CID 106091968

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCCNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H20F2N4O3S/c1-3-14-6-9-11(8(2)16-17-9)21(18,19)15-4-5-20-7-10(12)13/h10,14-15H,3-7H2,1-2H3,(H,16,17)
InChIKeyYLDROJNGMUXOQT-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.39
Rot. Bonds10

About N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide

N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 106091968) has the molecular formula C11H20F2N4O3S and a molecular weight of 326.37 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID106091968
Molecular FormulaC11H20F2N4O3S
Molecular Weight326.37 g/mol
Exact Mass326.12
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCCNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H20F2N4O3S/c1-3-14-6-9-11(8(2)16-17-9)21(18,19)15-4-5-20-7-10(12)13/h10,14-15H,3-7H2,1-2H3,(H,16,17)
InChIKeyYLDROJNGMUXOQT-UHFFFAOYSA-N
XLogP0.39
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 54877061
N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 60959810
3,5-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 60959934
3,5-dimethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 60959938
3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide
CID 63832487
5-methyl-4-sulfamoyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide
CID 65386761
N,5-dimethyl-3-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65772816
N,5-dimethyl-3-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65773006
3-(aminomethyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65773970
N,5-dimethyl-3-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65774920
3-(ethylaminomethyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65774921
3-[(cyclopropylamino)methyl]-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65774928

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide (CID 106091968) is N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide is CCNCc1n[nH]c(C)c1S(=O)(=O)NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is YLDROJNGMUXOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N4O3S/c1-3-14-6-9-11(8(2)16-17-9)21(18,19)15-4-5-20-7-10(12)13/h10,14-15H,3-7H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide?
N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 326.37 g/mol, XLogP of 0.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106091968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).