N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C21H21F3N6O4S2 — CID 44563136

About N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 44563136) has the molecular formula C21H21F3N6O4S2 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 44563136
• Molecular Formula: C21H21F3N6O4S2
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.10
• IUPAC Name: N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C21H21F3N6O4S2/c1-30(35(2,31)32)18-6-4-3-5-13(18)10-25-19-16(21(22,23)24)11-26-20(28-19)27-15-7-8-17-14(9-15)12-36(33,34)29-17/h3-9,11,29H,10,12H2,1-2H3,(H2,25,26,27,28)
• InChIKey: JKXHCHABOHZRIC-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 44563136) is N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is JKXHCHABOHZRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S2/c1-30(35(2,31)32)18-6-4-3-5-13(18)10-25-19-16(21(22,23)24)11-26-20(28-19)27-15-7-8-17-14(9-15)12-36(33,34)29-17/h3-9,11,29H,10,12H2,1-2H3,(H2,25,26,27,28).

What are the key properties of N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 542.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 44563136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).