2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid

C21H19ClF3N5O6S — CID 18698365

About 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid

2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 18698365) has the molecular formula C21H19ClF3N5O6S and a molecular weight of 561.93 g/mol. Its IUPAC name is 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 18698365
• Molecular Formula: C21H19ClF3N5O6S
• Molecular Weight: 561.93 g/mol
• Exact Mass: 561.07
• IUPAC Name: 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)N(Cl)c1cncc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3)ccc12
• InChI: InChI=1S/C19H18ClN5O4S.C2HF3O2/c20-25(19(21)22)17-10-23-9-14-8-15(6-7-16(14)17)30(28,29)24(12-18(26)27)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-10H,11-12H2,(H3,21,22)(H,26,27);(H,6,7)
• InChIKey: VKTCDYUTFIGDSS-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 177.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.93
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid (CID 18698365) is 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N(Cl)c1cncc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3)ccc12.

What is the InChIKey of 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VKTCDYUTFIGDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S.C2HF3O2/c20-25(19(21)22)17-10-23-9-14-8-15(6-7-16(14)17)30(28,29)24(12-18(26)27)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-10H,11-12H2,(H3,21,22)(H,26,27);(H,6,7).

What are the key properties of 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid?

2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 561.93 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18698365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).