(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid

C23H25F3N2O7S — CID 87897684

IUPAC(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)cc1OS(=O)(=O)c1cc(CN2CCNCC2)c2occc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O5S.C2HF3O2/c1-15-3-4-19(26-2)20(11-15)28-29(24,25)18-12-16-5-10-27-21(16)17(13-18)14-23-8-6-22-7-9-23;3-2(4,5)1(6)7/h3-5,10-13,22H,6-9,14H2,1-2H3;(H,6,7)
InChIKeyRAYWDKUEFVIYOQ-UHFFFAOYSA-N
MW530.52 g/mol
LogP3.56
Rot. Bonds6

About (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid

(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid (PubChem CID 87897684) has the molecular formula C23H25F3N2O7S and a molecular weight of 530.52 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
PubChem CID87897684
Molecular FormulaC23H25F3N2O7S
Molecular Weight530.52 g/mol
Exact Mass530.13
IUPAC Name(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)cc1OS(=O)(=O)c1cc(CN2CCNCC2)c2occc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O5S.C2HF3O2/c1-15-3-4-19(26-2)20(11-15)28-29(24,25)18-12-16-5-10-27-21(16)17(13-18)14-23-8-6-22-7-9-23;3-2(4,5)1(6)7/h3-5,10-13,22H,6-9,14H2,1-2H3;(H,6,7)
InChIKeyRAYWDKUEFVIYOQ-UHFFFAOYSA-N
XLogP3.56
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane
CID 66893572
[N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate
CID 91170254
(2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
CID 87917865
2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
CID 66893588
2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
CID 131728389
2-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 130455530
(2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate
CID 87894198
N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893978
1-[(4-methoxy-2-pyridinyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 167924639
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058785
tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 161240197
1-[[5-(1,1-difluoroethyl)-2-methoxyphenyl]methyl]piperazine
CID 117429097

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid (CID 87897684) is (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid is COc1ccc(C)cc1OS(=O)(=O)c1cc(CN2CCNCC2)c2occc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is RAYWDKUEFVIYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S.C2HF3O2/c1-15-3-4-19(26-2)20(11-15)28-29(24,25)18-12-16-5-10-27-21(16)17(13-18)14-23-8-6-22-7-9-23;3-2(4,5)1(6)7/h3-5,10-13,22H,6-9,14H2,1-2H3;(H,6,7).
What are the key properties of (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid?
(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 530.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87897684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).