2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)

C17H16ClF6N5O8S — CID 18698217

About 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18698217) has the molecular formula C17H16ClF6N5O8S and a molecular weight of 599.85 g/mol. Its IUPAC name is 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 18698217
• Molecular Formula: C17H16ClF6N5O8S
• Molecular Weight: 599.85 g/mol
• Exact Mass: 599.03
• IUPAC Name: 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)N(Cl)c1cncc2cc(S(=O)(=O)N(C)CC(=O)O)ccc12
• InChI: InChI=1S/C13H14ClN5O4S.2C2HF3O2/c1-18(7-12(20)21)24(22,23)9-2-3-10-8(4-9)5-17-6-11(10)19(14)13(15)16;2*3-2(4,5)1(6)7/h2-6H,7H2,1H3,(H3,15,16)(H,20,21);2*(H,6,7)
• InChIKey: JIAYNFKVHBVFPN-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 215.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.85
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 18698217) is 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is JIAYNFKVHBVFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O4S.2C2HF3O2/c1-18(7-12(20)21)24(22,23)9-2-3-10-8(4-9)5-17-6-11(10)19(14)13(15)16;2*3-2(4,5)1(6)7/h2-6H,7H2,1H3,(H3,15,16)(H,20,21);2*(H,6,7).

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

2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.85 g/mol, XLogP of 2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18698217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).