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

C20H17ClF3N5O6S — CID 18698270

IUPAC2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N(Cl)c1cncc2cc(S(=O)(=O)N(CC(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C18H16ClN5O4S.C2HF3O2/c19-24(18(20)21)16-10-22-9-12-8-14(6-7-15(12)16)29(27,28)23(11-17(25)26)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-10H,11H2,(H3,20,21)(H,25,26);(H,6,7)
InChIKeyRAZSUUZZMLEEEK-UHFFFAOYSA-N
MW547.90 g/mol
LogP3.00
Rot. Bonds6

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

2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 18698270) has the molecular formula C20H17ClF3N5O6S and a molecular weight of 547.90 g/mol. Its IUPAC name is 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID18698270
Molecular FormulaC20H17ClF3N5O6S
Molecular Weight547.90 g/mol
Exact Mass547.05
IUPAC Name2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N(Cl)c1cncc2cc(S(=O)(=O)N(CC(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C18H16ClN5O4S.C2HF3O2/c19-24(18(20)21)16-10-22-9-12-8-14(6-7-15(12)16)29(27,28)23(11-17(25)26)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-10H,11H2,(H3,20,21)(H,25,26);(H,6,7)
InChIKeyRAZSUUZZMLEEEK-UHFFFAOYSA-N
XLogP3.00
TPSA177.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.90
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid (CID 18698270) is 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)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)c3ccccc3)ccc12.
What is the InChIKey of 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RAZSUUZZMLEEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4S.C2HF3O2/c19-24(18(20)21)16-10-22-9-12-8-14(6-7-15(12)16)29(27,28)23(11-17(25)26)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-10H,11H2,(H3,20,21)(H,25,26);(H,6,7).
What are the key properties of 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid?
2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 547.90 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylanilino)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18698270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).