2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide

C19H14F3N3O3S — CID 142723007

IUPAC2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide
SMILESCc1ccc(C)c(-c2cc(C(F)(F)F)nn2-c2ccccc2S(=O)(=O)N=C=O)c1
InChIInChI=1S/C19H14F3N3O3S/c1-12-7-8-13(2)14(9-12)16-10-18(19(20,21)22)24-25(16)15-5-3-4-6-17(15)29(27,28)23-11-26/h3-10H,1-2H3
InChIKeyVWQROOGCKONPOG-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.20
Rot. Bonds4

About 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide

2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide (PubChem CID 142723007) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide
PubChem CID142723007
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide
SMILESCc1ccc(C)c(-c2cc(C(F)(F)F)nn2-c2ccccc2S(=O)(=O)N=C=O)c1
InChIInChI=1S/C19H14F3N3O3S/c1-12-7-8-13(2)14(9-12)16-10-18(19(20,21)22)24-25(16)15-5-3-4-6-17(15)29(27,28)23-11-26/h3-10H,1-2H3
InChIKeyVWQROOGCKONPOG-UHFFFAOYSA-N
XLogP4.20
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2,6-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67648516
2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide
CID 15232647
2-[5-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67647633
2-[5-(4-fluoro-2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67648328
2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182
3-methyl-4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315633
2-[5-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662512
2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662519
1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 22747151
2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67677650
1-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]pyrazole
CID 174549054
3-fluoro-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10894617

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide (CID 142723007) is 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide is Cc1ccc(C)c(-c2cc(C(F)(F)F)nn2-c2ccccc2S(=O)(=O)N=C=O)c1.
What is the InChIKey of 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is VWQROOGCKONPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c1-12-7-8-13(2)14(9-12)16-10-18(19(20,21)22)24-25(16)15-5-3-4-6-17(15)29(27,28)23-11-26/h3-10H,1-2H3.
What are the key properties of 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide?
2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 421.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 142723007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).