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

C20H20ClFN6O2S2 — CID 129135897

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

5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129135897) has the molecular formula C20H20ClFN6O2S2 and a molecular weight of 495.01 g/mol. Its IUPAC name is 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 129135897
• Molecular Formula: C20H20ClFN6O2S2
• Molecular Weight: 495.01 g/mol
• Exact Mass: 494.08
• IUPAC Name: 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CNCCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
• InChI: InChI=1S/C20H20ClFN6O2S2/c1-24-5-7-28(2)18-9-13(12-23)3-4-16(18)26-17-11-15(22)19(10-14(17)21)32(29,30)27-20-25-6-8-31-20/h3-4,6,8-11,24,26H,5,7H2,1-2H3,(H,25,27)
• InChIKey: OXKLGMMEROLAGH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 110.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.01
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 129135897) is 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CNCCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.

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

The InChIKey is OXKLGMMEROLAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O2S2/c1-24-5-7-28(2)18-9-13(12-23)3-4-16(18)26-17-11-15(22)19(10-14(17)21)32(29,30)27-20-25-6-8-31-20/h3-4,6,8-11,24,26H,5,7H2,1-2H3,(H,25,27).

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

5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 495.01 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-cyano-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129135897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).