[[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate

C21H19ClF4N4O4S2 — CID 134585165

About [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate

[[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 134585165) has the molecular formula C21H19ClF4N4O4S2 and a molecular weight of 566.99 g/mol. Its IUPAC name is [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 134585165
• Molecular Formula: C21H19ClF4N4O4S2
• Molecular Weight: 566.99 g/mol
• Exact Mass: 566.05
• IUPAC Name: [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate
• SMILES: CN(C)C[C@@H](Nc1cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c2nccs2)cc1Cl)c1ccccc1
• InChI: InChI=1S/C21H19ClF4N4O4S2/c1-29(2)12-17(13-6-4-3-5-7-13)28-16-11-15(23)18(10-14(16)22)36(32,33)30(20-27-8-9-35-20)34-19(31)21(24,25)26/h3-11,17,28H,12H2,1-2H3/t17-/m1/s1
• InChIKey: PLZJDGJPSRSZET-QGZVFWFLSA-N
• XLogP: 4.87
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate (CID 134585165) is [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate is CN(C)C[C@@H](Nc1cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c2nccs2)cc1Cl)c1ccccc1.

What is the InChIKey of [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?

The InChIKey is PLZJDGJPSRSZET-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19ClF4N4O4S2/c1-29(2)12-17(13-6-4-3-5-7-13)28-16-11-15(23)18(10-14(16)22)36(32,33)30(20-27-8-9-35-20)34-19(31)21(24,25)26/h3-11,17,28H,12H2,1-2H3/t17-/m1/s1.

What are the key properties of [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?

[[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 566.99 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-chloro-4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134585165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).