N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C36H32F6N6O4S2 — CID 91246124

IUPACN-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N3O2S.C17H14F3N3O2S/c1-3-23-28(26,27)16-10-8-15(9-11-16)25-17(12-18(24-25)19(20,21)22)14-6-4-13(2)5-7-14;1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h4-12,23H,3H2,1-2H3;2-10H,1H3,(H2,21,24,25)
InChIKeyFEOJVWWVANTNCY-UHFFFAOYSA-N
MW790.81 g/mol
LogP7.68
Rot. Bonds8

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

N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 91246124) has the molecular formula C36H32F6N6O4S2 and a molecular weight of 790.81 g/mol. Its IUPAC name is N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID91246124
Molecular FormulaC36H32F6N6O4S2
Molecular Weight790.81 g/mol
Exact Mass790.18
IUPAC NameN-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N3O2S.C17H14F3N3O2S/c1-3-23-28(26,27)16-10-8-15(9-11-16)25-17(12-18(24-25)19(20,21)22)14-6-4-13(2)5-7-14;1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h4-12,23H,3H2,1-2H3;2-10H,1H3,(H2,21,24,25)
InChIKeyFEOJVWWVANTNCY-UHFFFAOYSA-N
XLogP7.68
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.81
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 2662
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CID 11545682
4-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
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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
4-[5-(4-Amino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10110427
4-[5-(4-Methylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10135355
4-[5-(4-Dimethylamino-3-fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10812437
4-(5-p-Tolyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951736
1-(4-Methanesulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15b)
CID 118855476
3-(4-Fluorophenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15e)
CID 118855479

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 91246124) is N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is FEOJVWWVANTNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S.C17H14F3N3O2S/c1-3-23-28(26,27)16-10-8-15(9-11-16)25-17(12-18(24-25)19(20,21)22)14-6-4-13(2)5-7-14;1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h4-12,23H,3H2,1-2H3;2-10H,1H3,(H2,21,24,25).
What are the key properties of N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 790.81 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 91246124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).