(1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium

C20H19F3N5O6S+ — CID 118244212

IUPAC(1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium
SMILESCC(=O)OC(C)ON[N+](=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H19F3N5O6S/c1-12(29)33-13(2)34-26-28(30)16-5-3-14(4-6-16)18-11-19(20(21,22)23)25-27(18)15-7-9-17(10-8-15)35(24,31)32/h3-11,13H,1-2H3,(H,26,30)(H2,24,31,32)/q+1
InChIKeyPEKKZEJXBXXVHI-UHFFFAOYSA-N
MW514.46 g/mol
LogP2.96
Rot. Bonds8

About (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium

(1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium (PubChem CID 118244212) has the molecular formula C20H19F3N5O6S+ and a molecular weight of 514.46 g/mol. Its IUPAC name is (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium.

Molecular Properties

Compound Name(1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium
PubChem CID118244212
Molecular FormulaC20H19F3N5O6S+
Molecular Weight514.46 g/mol
Exact Mass514.10
IUPAC Name(1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium
SMILESCC(=O)OC(C)ON[N+](=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H19F3N5O6S/c1-12(29)33-13(2)34-26-28(30)16-5-3-14(4-6-16)18-11-19(20(21,22)23)25-27(18)15-7-9-17(10-8-15)35(24,31)32/h3-11,13H,1-2H3,(H,26,30)(H2,24,31,32)/q+1
InChIKeyPEKKZEJXBXXVHI-UHFFFAOYSA-N
XLogP2.96
TPSA145.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
2-[2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]anilino]propanoic acid
CID 11562466
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
CID 24754915
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748
4-[5-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315609
4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315604
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium?
The IUPAC name of (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium (CID 118244212) is (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium.
What is the SMILES notation for (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium?
The canonical SMILES for (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium is CC(=O)OC(C)ON[N+](=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium?
The InChIKey is PEKKZEJXBXXVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N5O6S/c1-12(29)33-13(2)34-26-28(30)16-5-3-14(4-6-16)18-11-19(20(21,22)23)25-27(18)15-7-9-17(10-8-15)35(24,31)32/h3-11,13H,1-2H3,(H,26,30)(H2,24,31,32)/q+1.
What are the key properties of (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium?
(1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium has a molecular weight of 514.46 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxyethoxyamino)-oxo-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azanium is sourced from PubChem (CID 118244212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).