5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

C19H19ClF3N5O2S2 — CID 129136261

About 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129136261) has the molecular formula C19H19ClF3N5O2S2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 129136261
• Molecular Formula: C19H19ClF3N5O2S2
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.06
• IUPAC Name: 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CNCCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl
• InChI: InChI=1S/C19H19ClF3N5O2S2/c1-24-5-6-28(2)16-7-11(21)3-4-14(16)26-15-9-13(22)17(8-12(15)20)32(29,30)27-19-25-10-18(23)31-19/h3-4,7-10,24,26H,5-6H2,1-2H3,(H,25,27)
• InChIKey: HEXPDRQBIPKTEH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 129136261) is 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is CNCCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl.

What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is HEXPDRQBIPKTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O2S2/c1-24-5-6-28(2)16-7-11(21)3-4-14(16)26-15-9-13(22)17(8-12(15)20)32(29,30)27-19-25-10-18(23)31-19/h3-4,7-10,24,26H,5-6H2,1-2H3,(H,25,27).

What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 505.98 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129136261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).