5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C22H20FN7O3S2 — CID 121268814

About 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 121268814) has the molecular formula C22H20FN7O3S2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
• PubChem CID: 121268814
• Molecular Formula: C22H20FN7O3S2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.11
• IUPAC Name: 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
• SMILES: Cc1ccc(Nc2ncc(F)c(N(CC#N)c3ccc4c(c3)N(C)C(=O)CS4)n2)cc1S(N)(=O)=O
• InChI: InChI=1S/C22H20FN7O3S2/c1-13-3-4-14(9-19(13)35(25,32)33)27-22-26-11-16(23)21(28-22)30(8-7-24)15-5-6-18-17(10-15)29(2)20(31)12-34-18/h3-6,9-11H,8,12H2,1-2H3,(H2,25,32,33)(H,26,27,28)
• InChIKey: SEVURDBLIQLUQD-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 145.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The IUPAC name of 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 121268814) is 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

What is the SMILES notation for 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The canonical SMILES for 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(N(CC#N)c3ccc4c(c3)N(C)C(=O)CS4)n2)cc1S(N)(=O)=O.

What is the InChIKey of 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The InChIKey is SEVURDBLIQLUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3S2/c1-13-3-4-14(9-19(13)35(25,32)33)27-22-26-11-16(23)21(28-22)30(8-7-24)15-5-6-18-17(10-15)29(2)20(31)12-34-18/h3-6,9-11H,8,12H2,1-2H3,(H2,25,32,33)(H,26,27,28).

What are the key properties of 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 513.58 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 121268814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).