3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C21H19F3N6O3S — CID 171849389

IUPAC3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(C(F)(F)F)c(N3CCN(c4ccccc4)C(=O)C3)n2)c1
InChIInChI=1S/C21H19F3N6O3S/c22-21(23,24)17-12-26-20(27-14-5-4-8-16(11-14)34(25,32)33)28-19(17)29-9-10-30(18(31)13-29)15-6-2-1-3-7-15/h1-8,11-12H,9-10,13H2,(H2,25,32,33)(H,26,27,28)
InChIKeyHZMWUOJWBDQYGJ-UHFFFAOYSA-N
MW492.48 g/mol
LogP2.74
Rot. Bonds5

About 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 171849389) has the molecular formula C21H19F3N6O3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID171849389
Molecular FormulaC21H19F3N6O3S
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC Name3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(C(F)(F)F)c(N3CCN(c4ccccc4)C(=O)C3)n2)c1
InChIInChI=1S/C21H19F3N6O3S/c22-21(23,24)17-12-26-20(27-14-5-4-8-16(11-14)34(25,32)33)28-19(17)29-9-10-30(18(31)13-29)15-6-2-1-3-7-15/h1-8,11-12H,9-10,13H2,(H2,25,32,33)(H,26,27,28)
InChIKeyHZMWUOJWBDQYGJ-UHFFFAOYSA-N
XLogP2.74
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 171849389) is 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(C(F)(F)F)c(N3CCN(c4ccccc4)C(=O)C3)n2)c1.
What is the InChIKey of 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is HZMWUOJWBDQYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S/c22-21(23,24)17-12-26-20(27-14-5-4-8-16(11-14)34(25,32)33)28-19(17)29-9-10-30(18(31)13-29)15-6-2-1-3-7-15/h1-8,11-12H,9-10,13H2,(H2,25,32,33)(H,26,27,28).
What are the key properties of 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 492.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171849389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).