(2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid

C23H25F3N2O8S — CID 87897343

IUPAC(2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OS(=O)(=O)c2cc(N3CCN(C)CC3)c3occc3c2)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O6S.C2HF3O2/c1-22-8-10-23(11-9-22)17-14-16(13-15-7-12-28-20(15)17)30(24,25)29-19-6-4-5-18(26-2)21(19)27-3;3-2(4,5)1(6)7/h4-7,12-14H,8-11H2,1-3H3;(H,6,7)
InChIKeyZFPCMFLOVUILHI-UHFFFAOYSA-N
MW546.52 g/mol
LogP3.60
Rot. Bonds6

About (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid

(2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid (PubChem CID 87897343) has the molecular formula C23H25F3N2O8S and a molecular weight of 546.52 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
PubChem CID87897343
Molecular FormulaC23H25F3N2O8S
Molecular Weight546.52 g/mol
Exact Mass546.13
IUPAC Name(2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OS(=O)(=O)c2cc(N3CCN(C)CC3)c3occc3c2)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O6S.C2HF3O2/c1-22-8-10-23(11-9-22)17-14-16(13-15-7-12-28-20(15)17)30(24,25)29-19-6-4-5-18(26-2)21(19)27-3;3-2(4,5)1(6)7/h4-7,12-14H,8-11H2,1-3H3;(H,6,7)
InChIKeyZFPCMFLOVUILHI-UHFFFAOYSA-N
XLogP3.60
TPSA118.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid (CID 87897343) is (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid is COc1cccc(OS(=O)(=O)c2cc(N3CCN(C)CC3)c3occc3c2)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is ZFPCMFLOVUILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S.C2HF3O2/c1-22-8-10-23(11-9-22)17-14-16(13-15-7-12-28-20(15)17)30(24,25)29-19-6-4-5-18(26-2)21(19)27-3;3-2(4,5)1(6)7/h4-7,12-14H,8-11H2,1-3H3;(H,6,7).
What are the key properties of (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
(2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 546.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl) 7-(4-methylpiperazin-1-yl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87897343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).