4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C21H22F3N5O2S — CID 118714714

IUPAC4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C21H22F3N5O2S/c22-21(23,24)20-13-19(29(27-20)17-5-7-18(8-6-17)32(25,30)31)16-3-1-15(2-4-16)14-28-11-9-26-10-12-28/h1-8,13,26H,9-12,14H2,(H2,25,30,31)
InChIKeyWEIJVWIHAAUHEX-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.61
Rot. Bonds5

About 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 118714714) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID118714714
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C21H22F3N5O2S/c22-21(23,24)20-13-19(29(27-20)17-5-7-18(8-6-17)32(25,30)31)16-3-1-15(2-4-16)14-28-11-9-26-10-12-28/h1-8,13,26H,9-12,14H2,(H2,25,30,31)
InChIKeyWEIJVWIHAAUHEX-UHFFFAOYSA-N
XLogP2.61
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 52951990
4-Desmethyl-2-methyl Celecoxib
CID 10156660
4-{5-Phenyl-3-[3-(3-phenyl-ureido)-propyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951863
4-{3-[3-(3-Cycloheptyl-ureido)-propyl]-5-phenyl-pyrazol-1-yl}-benzenesulfonamide
CID 52951865
Desmethyl Celecoxib
CID 6426663
N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)benzyl)piperidin-1-yl)ethyl)cyclohexyl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
CID 44435096
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 118714714) is 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CN3CCNCC3)cc2)cc1.
What is the InChIKey of 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is WEIJVWIHAAUHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c22-21(23,24)20-13-19(29(27-20)17-5-7-18(8-6-17)32(25,30)31)16-3-1-15(2-4-16)14-28-11-9-26-10-12-28/h1-8,13,26H,9-12,14H2,(H2,25,30,31).
What are the key properties of 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 465.50 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(piperazin-1-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118714714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).