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

C23H25F3N2O8S — CID 87917858

IUPAC(3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC)cc(OS(=O)(=O)c2cc(N3CCN[C@H](C)C3)c3occc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O6S.C2HF3O2/c1-14-13-23(6-5-22-14)20-12-19(8-15-4-7-28-21(15)20)30(24,25)29-18-10-16(26-2)9-17(11-18)27-3;3-2(4,5)1(6)7/h4,7-12,14,22H,5-6,13H2,1-3H3;(H,6,7)/t14-;/m1./s1
InChIKeyYOKYFEPWCMDEAW-PFEQFJNWSA-N
MW546.52 g/mol
LogP3.65
Rot. Bonds6

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

(3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid (PubChem CID 87917858) has the molecular formula C23H25F3N2O8S and a molecular weight of 546.52 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
PubChem CID87917858
Molecular FormulaC23H25F3N2O8S
Molecular Weight546.52 g/mol
Exact Mass546.13
IUPAC Name(3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC)cc(OS(=O)(=O)c2cc(N3CCN[C@H](C)C3)c3occc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O6S.C2HF3O2/c1-14-13-23(6-5-22-14)20-12-19(8-15-4-7-28-21(15)20)30(24,25)29-18-10-16(26-2)9-17(11-18)27-3;3-2(4,5)1(6)7/h4,7-12,14,22H,5-6,13H2,1-3H3;(H,6,7)/t14-;/m1./s1
InChIKeyYOKYFEPWCMDEAW-PFEQFJNWSA-N
XLogP3.65
TPSA127.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
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 (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid (CID 87917858) is (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid is COc1cc(OC)cc(OS(=O)(=O)c2cc(N3CCN[C@H](C)C3)c3occc3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is YOKYFEPWCMDEAW-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H24N2O6S.C2HF3O2/c1-14-13-23(6-5-22-14)20-12-19(8-15-4-7-28-21(15)20)30(24,25)29-18-10-16(26-2)9-17(11-18)27-3;3-2(4,5)1(6)7/h4,7-12,14,22H,5-6,13H2,1-3H3;(H,6,7)/t14-;/m1./s1.
What are the key properties of (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
(3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 546.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87917858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).