3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide

C20H20ClF3N6O2S — CID 53329508

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)CC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C20H20ClF3N6O2S/c1-25-33(31,32)15-7-8-17(30(2)11-20(22,23)24)16(9-15)29-19-10-18(26-12-27-19)28-14-5-3-13(21)4-6-14/h3-10,12,25H,11H2,1-2H3,(H2,26,27,28,29)
InChIKeyLRLGIYOVTZOPAE-UHFFFAOYSA-N
MW500.93 g/mol
LogP4.52
Rot. Bonds8

About 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide (PubChem CID 53329508) has the molecular formula C20H20ClF3N6O2S and a molecular weight of 500.93 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
PubChem CID53329508
Molecular FormulaC20H20ClF3N6O2S
Molecular Weight500.93 g/mol
Exact Mass500.10
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)CC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C20H20ClF3N6O2S/c1-25-33(31,32)15-7-8-17(30(2)11-20(22,23)24)16(9-15)29-19-10-18(26-12-27-19)28-14-5-3-13(21)4-6-14/h3-10,12,25H,11H2,1-2H3,(H2,26,27,28,29)
InChIKeyLRLGIYOVTZOPAE-UHFFFAOYSA-N
XLogP4.52
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide (CID 53329508) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)CC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The InChIKey is LRLGIYOVTZOPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2S/c1-25-33(31,32)15-7-8-17(30(2)11-20(22,23)24)16(9-15)29-19-10-18(26-12-27-19)28-14-5-3-13(21)4-6-14/h3-10,12,25H,11H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide has a molecular weight of 500.93 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide is sourced from PubChem (CID 53329508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).