4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

C23H26FN5O3S — CID 11698497

IUPAC4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(-c3ccc(F)cc3)cc(N3CCC(O)CC3)n2)cc1
InChIInChI=1S/C23H26FN5O3S/c1-28(2)33(31,32)20-9-7-18(8-10-20)25-23-26-21(16-3-5-17(24)6-4-16)15-22(27-23)29-13-11-19(30)12-14-29/h3-10,15,19,30H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyQTPYMQNSTDNCMP-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.24
Rot. Bonds6

About 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 11698497) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID11698497
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(-c3ccc(F)cc3)cc(N3CCC(O)CC3)n2)cc1
InChIInChI=1S/C23H26FN5O3S/c1-28(2)33(31,32)20-9-7-18(8-10-20)25-23-26-21(16-3-5-17(24)6-4-16)15-22(27-23)29-13-11-19(30)12-14-29/h3-10,15,19,30H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyQTPYMQNSTDNCMP-UHFFFAOYSA-N
XLogP3.24
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 11698497) is 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2nc(-c3ccc(F)cc3)cc(N3CCC(O)CC3)n2)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QTPYMQNSTDNCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-28(2)33(31,32)20-9-7-18(8-10-20)25-23-26-21(16-3-5-17(24)6-4-16)15-22(27-23)29-13-11-19(30)12-14-29/h3-10,15,19,30H,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 471.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 11698497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).