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

C21H24N2O6S — CID 11524837

IUPAC(2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate
SMILESCOc1cccc(OS(=O)(=O)c2cc(N3CCN[C@H](C)C3)c3occc3c2)c1OC
InChIInChI=1S/C21H24N2O6S/c1-14-13-23(9-8-22-14)17-12-16(11-15-7-10-28-20(15)17)30(24,25)29-19-6-4-5-18(26-2)21(19)27-3/h4-7,10-12,14,22H,8-9,13H2,1-3H3/t14-/m1/s1
InChIKeyLINNEMKNTQEDEJ-CQSZACIVSA-N
MW432.50 g/mol
LogP3.02
Rot. Bonds6

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

(2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate (PubChem CID 11524837) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate
PubChem CID11524837
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate
SMILESCOc1cccc(OS(=O)(=O)c2cc(N3CCN[C@H](C)C3)c3occc3c2)c1OC
InChIInChI=1S/C21H24N2O6S/c1-14-13-23(9-8-22-14)17-12-16(11-15-7-10-28-20(15)17)30(24,25)29-19-6-4-5-18(26-2)21(19)27-3/h4-7,10-12,14,22H,8-9,13H2,1-3H3/t14-/m1/s1
InChIKeyLINNEMKNTQEDEJ-CQSZACIVSA-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 (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate?
The IUPAC name of (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate (CID 11524837) is (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate.
What is the SMILES notation for (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate?
The canonical SMILES for (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate is COc1cccc(OS(=O)(=O)c2cc(N3CCN[C@H](C)C3)c3occc3c2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate?
The InChIKey is LINNEMKNTQEDEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14-13-23(9-8-22-14)17-12-16(11-15-7-10-28-20(15)17)30(24,25)29-19-6-4-5-18(26-2)21(19)27-3/h4-7,10-12,14,22H,8-9,13H2,1-3H3/t14-/m1/s1.
What are the key properties of (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate?
(2,3-dimethoxyphenyl) 7-[(3R)-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 (2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate is sourced from PubChem (CID 11524837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).