N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C20H20F3N3O3S — CID 11988545

IUPACN-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-14-3-5-15(6-4-14)18-13-19(20(21,22)23)25-26(18)16-7-9-17(10-8-16)30(27,28)24-11-12-29-2/h3-10,13,24H,11-12H2,1-2H3
InChIKeyOKNRFMNAFGVMSK-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.79
Rot. Bonds7

About N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 11988545) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID11988545
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-14-3-5-15(6-4-14)18-13-19(20(21,22)23)25-26(18)16-7-9-17(10-8-16)30(27,28)24-11-12-29-2/h3-10,13,24H,11-12H2,1-2H3
InChIKeyOKNRFMNAFGVMSK-UHFFFAOYSA-N
XLogP3.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 2662
Mavacoxib
CID 9843089
2,5-Dimethylcelecoxib
CID 11545682
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
4-Desmethyl-2-methyl Celecoxib
CID 10156660
Desmethyl Celecoxib
CID 6426663
4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270
4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
2-Methyl-Celecoxib
CID 10069246

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 11988545) is N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is OKNRFMNAFGVMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-14-3-5-15(6-4-14)18-13-19(20(21,22)23)25-26(18)16-7-9-17(10-8-16)30(27,28)24-11-12-29-2/h3-10,13,24H,11-12H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 11988545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).