(3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate

C21H24N2O6S — CID 11524838

IUPAC(3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate
SMILESCOc1cc(OC)cc(OS(=O)(=O)c2cc(N3CCN[C@@H](C)C3)c3occc3c2)c1
InChIInChI=1S/C21H24N2O6S/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/h4,7-12,14,22H,5-6,13H2,1-3H3/t14-/m0/s1
InChIKeyPQWLLZGWCLPSDH-AWEZNQCLSA-N
MW432.50 g/mol
LogP3.02
Rot. Bonds6

About (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate

(3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate (PubChem CID 11524838) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate
PubChem CID11524838
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate
SMILESCOc1cc(OC)cc(OS(=O)(=O)c2cc(N3CCN[C@@H](C)C3)c3occc3c2)c1
InChIInChI=1S/C21H24N2O6S/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/h4,7-12,14,22H,5-6,13H2,1-3H3/t14-/m0/s1
InChIKeyPQWLLZGWCLPSDH-AWEZNQCLSA-N
XLogP3.02
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate?
The IUPAC name of (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate (CID 11524838) is (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate.
What is the SMILES notation for (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate?
The canonical SMILES for (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate is COc1cc(OC)cc(OS(=O)(=O)c2cc(N3CCN[C@@H](C)C3)c3occc3c2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate?
The InChIKey is PQWLLZGWCLPSDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O6S/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/h4,7-12,14,22H,5-6,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate?
(3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate has a molecular weight of 432.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) 7-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate is sourced from PubChem (CID 11524838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).