4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H16F4N4O2S — CID 10812437

IUPAC4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H16F4N4O2S/c1-25(2)15-8-3-11(9-14(15)19)16-10-17(18(20,21)22)24-26(16)12-4-6-13(7-5-12)29(23,27)28/h3-10H,1-2H3,(H2,23,27,28)
InChIKeyUGIVEWWIEYYZIE-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.41
Rot. Bonds4

About 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10812437) has the molecular formula C18H16F4N4O2S and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10812437
Molecular FormulaC18H16F4N4O2S
Molecular Weight428.41 g/mol
Exact Mass428.09
IUPAC Name4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H16F4N4O2S/c1-25(2)15-8-3-11(9-14(15)19)16-10-17(18(20,21)22)24-26(16)12-4-6-13(7-5-12)29(23,27)28/h3-10H,1-2H3,(H2,23,27,28)
InChIKeyUGIVEWWIEYYZIE-UHFFFAOYSA-N
XLogP3.41
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Celecoxib
CID 2662
4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 9865808
Mavacoxib
CID 9843089
5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
2,5-Dimethylcelecoxib
CID 11545682
SC-558
CID 1396
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 52951990
4-Desmethyl-2-methyl Celecoxib
CID 10156660
Desmethyl Celecoxib
CID 6426663
4-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9800211
4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10812437) is 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is UGIVEWWIEYYZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O2S/c1-25(2)15-8-3-11(9-14(15)19)16-10-17(18(20,21)22)24-26(16)12-4-6-13(7-5-12)29(23,27)28/h3-10H,1-2H3,(H2,23,27,28).
What are the key properties of 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 428.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10812437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).