[2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate

C21H17ClF3N5O5S — CID 87991956

About [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate

[2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87991956) has the molecular formula C21H17ClF3N5O5S and a molecular weight of 543.91 g/mol. Its IUPAC name is [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87991956
• Molecular Formula: C21H17ClF3N5O5S
• Molecular Weight: 543.91 g/mol
• Exact Mass: 543.06
• IUPAC Name: [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate
• SMILES: NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)OC(=O)C(F)(F)F)Cc3ccccc3)cc12
• InChI: InChI=1S/C21H17ClF3N5O5S/c22-16-9-28-18(29-20(26)27)15-8-13(6-7-14(15)16)36(33,34)30(10-12-4-2-1-3-5-12)11-17(31)35-19(32)21(23,24)25/h1-9H,10-11H2,(H4,26,27,28,29)
• InChIKey: MILUPSPNTCHFOU-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 158.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.91
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate (CID 87991956) is [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)OC(=O)C(F)(F)F)Cc3ccccc3)cc12.

What is the InChIKey of [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is MILUPSPNTCHFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O5S/c22-16-9-28-18(29-20(26)27)15-8-13(6-7-14(15)16)36(33,34)30(10-12-4-2-1-3-5-12)11-17(31)35-19(32)21(23,24)25/h1-9H,10-11H2,(H4,26,27,28,29).

What are the key properties of [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate?

[2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 543.91 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87991956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).