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

C19H21ClFN5O2S2 — CID 129135856

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

5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 129135856) has the molecular formula C19H21ClFN5O2S2 and a molecular weight of 470.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 129135856
• Molecular Formula: C19H21ClFN5O2S2
• Molecular Weight: 470.00 g/mol
• Exact Mass: 469.08
• IUPAC Name: 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: CNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
• InChI: InChI=1S/C19H21ClFN5O2S2/c1-22-7-8-26(2)17-6-4-3-5-15(17)24-16-10-14(21)18(9-13(16)20)30(27,28)25-19-11-29-12-23-19/h3-6,9-12,22,24-25H,7-8H2,1-2H3
• InChIKey: XTFYQLJKBAXFAQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.00
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 129135856) is 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.

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

The InChIKey is XTFYQLJKBAXFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2S2/c1-22-7-8-26(2)17-6-4-3-5-15(17)24-16-10-14(21)18(9-13(16)20)30(27,28)25-19-11-29-12-23-19/h3-6,9-12,22,24-25H,7-8H2,1-2H3.

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

5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 470.00 g/mol, XLogP of 4.14, 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-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 129135856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).