4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C18H17F3N6O3S2 — CID 23545913

IUPAC4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C
InChIInChI=1S/C18H17F3N6O3S2/c1-9-15(10(2)28)31-17(24-9)27-16-25-13(18(19,20)21)7-14(26-16)23-8-11-3-5-12(6-4-11)32(22,29)30/h3-7H,8H2,1-2H3,(H2,22,29,30)(H2,23,24,25,26,27)
InChIKeyQBEJDDPULNJEHE-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.47
Rot. Bonds7

About 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 23545913) has the molecular formula C18H17F3N6O3S2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID23545913
Molecular FormulaC18H17F3N6O3S2
Molecular Weight486.50 g/mol
Exact Mass486.08
IUPAC Name4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C
InChIInChI=1S/C18H17F3N6O3S2/c1-9-15(10(2)28)31-17(24-9)27-16-25-13(18(19,20)21)7-14(26-16)23-8-11-3-5-12(6-4-11)32(22,29)30/h3-7H,8H2,1-2H3,(H2,22,29,30)(H2,23,24,25,26,27)
InChIKeyQBEJDDPULNJEHE-UHFFFAOYSA-N
XLogP3.47
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]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 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 23545913) is 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is CC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C.
What is the InChIKey of 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is QBEJDDPULNJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3S2/c1-9-15(10(2)28)31-17(24-9)27-16-25-13(18(19,20)21)7-14(26-16)23-8-11-3-5-12(6-4-11)32(22,29)30/h3-7H,8H2,1-2H3,(H2,22,29,30)(H2,23,24,25,26,27).
What are the key properties of 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 486.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 23545913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).