5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H20ClF5N4O4S2 — CID 134585227

About 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 134585227) has the molecular formula C22H20ClF5N4O4S2 and a molecular weight of 599.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134585227
• Molecular Formula: C22H20ClF5N4O4S2
• Molecular Weight: 599.00 g/mol
• Exact Mass: 598.05
• IUPAC Name: 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H](CN2CC(F)C2)c2ccccc2)cc1F
• InChI: InChI=1S/C20H19ClF2N4O2S2.C2HF3O2/c21-15-8-19(31(28,29)26-20-24-6-7-30-20)16(23)9-17(15)25-18(12-27-10-14(22)11-27)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,14,18,25H,10-12H2,(H,24,26);(H,6,7)/t18-;/m1./s1
• InChIKey: XXOCQUFNOYSFOG-GMUIIQOCSA-N
• XLogP: 5.18
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 134585227) is 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H](CN2CC(F)C2)c2ccccc2)cc1F.

What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is XXOCQUFNOYSFOG-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2S2.C2HF3O2/c21-15-8-19(31(28,29)26-20-24-6-7-30-20)16(23)9-17(15)25-18(12-27-10-14(22)11-27)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,14,18,25H,10-12H2,(H,24,26);(H,6,7)/t18-;/m1./s1.

What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.00 g/mol, XLogP of 5.18, 8 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-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134585227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).