[[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate

C21H18ClF5N4O4S2 — CID 134585858

About [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate

[[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 134585858) has the molecular formula C21H18ClF5N4O4S2 and a molecular weight of 584.98 g/mol. Its IUPAC name is [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 134585858
• Molecular Formula: C21H18ClF5N4O4S2
• Molecular Weight: 584.98 g/mol
• Exact Mass: 584.04
• IUPAC Name: [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
• SMILES: CN(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c2cscn2)cc1Cl
• InChI: InChI=1S/C21H18ClF5N4O4S2/c1-30(2)9-12-4-3-5-15(23)13(12)8-28-17-7-16(24)18(6-14(17)22)37(33,34)31(19-10-36-11-29-19)35-20(32)21(25,26)27/h3-7,10-11,28H,8-9H2,1-2H3
• InChIKey: UJCZIYPPNJXFAL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.98
LogP ≤ 5	4.96
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-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate (CID 134585858) is [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate is CN(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c2cscn2)cc1Cl.

What is the InChIKey of [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The InChIKey is UJCZIYPPNJXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N4O4S2/c1-30(2)9-12-4-3-5-15(23)13(12)8-28-17-7-16(24)18(6-14(17)22)37(33,34)31(19-10-36-11-29-19)35-20(32)21(25,26)27/h3-7,10-11,28H,8-9H2,1-2H3.

What are the key properties of [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

[[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 584.98 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134585858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).