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

C25H22F3N7O2S — CID 25003669

IUPAC3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccccc2)c1
InChIInChI=1S/C25H22F3N7O2S/c26-25(27,28)23-32-21(18-8-4-9-19(16-18)38(29,36)37)20(17-6-2-1-3-7-17)22(33-23)34-12-14-35(15-13-34)24-30-10-5-11-31-24/h1-11,16H,12-15H2,(H2,29,36,37)
InChIKeyGDQOWFAVYJACDZ-UHFFFAOYSA-N
MW541.56 g/mol
LogP3.59
Rot. Bonds5

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

3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 25003669) has the molecular formula C25H22F3N7O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID25003669
Molecular FormulaC25H22F3N7O2S
Molecular Weight541.56 g/mol
Exact Mass541.15
IUPAC Name3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccccc2)c1
InChIInChI=1S/C25H22F3N7O2S/c26-25(27,28)23-32-21(18-8-4-9-19(16-18)38(29,36)37)20(17-6-2-1-3-7-17)22(33-23)34-12-14-35(15-13-34)24-30-10-5-11-31-24/h1-11,16H,12-15H2,(H2,29,36,37)
InChIKeyGDQOWFAVYJACDZ-UHFFFAOYSA-N
XLogP3.59
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (CID 25003669) is 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccccc2)c1.
What is the InChIKey of 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is GDQOWFAVYJACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c26-25(27,28)23-32-21(18-8-4-9-19(16-18)38(29,36)37)20(17-6-2-1-3-7-17)22(33-23)34-12-14-35(15-13-34)24-30-10-5-11-31-24/h1-11,16H,12-15H2,(H2,29,36,37).
What are the key properties of 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 541.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 25003669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).