3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide

C26H23F3N6O2S — CID 87790963

IUPAC3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(N2CCN(c3ccccn3)CC2)c(-c2ccccc2)cc(-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C26H23F3N6O2S/c27-26(28,29)23-20(21-9-11-31-17-33-21)16-19(18-6-2-1-3-7-18)24(25(23)38(30,36)37)35-14-12-34(13-15-35)22-8-4-5-10-32-22/h1-11,16-17H,12-15H2,(H2,30,36,37)
InChIKeyKBJPQKAEGXCFCV-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.20
Rot. Bonds5

About 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide

3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 87790963) has the molecular formula C26H23F3N6O2S and a molecular weight of 540.57 g/mol. Its IUPAC name is 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide
PubChem CID87790963
Molecular FormulaC26H23F3N6O2S
Molecular Weight540.57 g/mol
Exact Mass540.16
IUPAC Name3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(N2CCN(c3ccccn3)CC2)c(-c2ccccc2)cc(-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C26H23F3N6O2S/c27-26(28,29)23-20(21-9-11-31-17-33-21)16-19(18-6-2-1-3-7-18)24(25(23)38(30,36)37)35-14-12-34(13-15-35)22-8-4-5-10-32-22/h1-11,16-17H,12-15H2,(H2,30,36,37)
InChIKeyKBJPQKAEGXCFCV-UHFFFAOYSA-N
XLogP4.20
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid
CID 25002957
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 126635426
2-(4-pyridin-2-ylpiperazin-1-yl)benzenesulfonamide
CID 86818361
2-phenyl-4-pyrimidin-4-yl-3-(trifluoromethyl)benzamide
CID 166653274
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
2-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 4288228
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101
4-methyl-6-phenyl-3-(4-pyrimidin-4-ylpiperazin-1-yl)pyridazine
CID 150540546
4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233
5-bromo-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 66341717
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide (CID 87790963) is 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(N2CCN(c3ccccn3)CC2)c(-c2ccccc2)cc(-c2ccncn2)c1C(F)(F)F.
What is the InChIKey of 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KBJPQKAEGXCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S/c27-26(28,29)23-20(21-9-11-31-17-33-21)16-19(18-6-2-1-3-7-18)24(25(23)38(30,36)37)35-14-12-34(13-15-35)22-8-4-5-10-32-22/h1-11,16-17H,12-15H2,(H2,30,36,37).
What are the key properties of 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide?
3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 540.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-5-pyrimidin-4-yl-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87790963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).