(2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate

C18H17ClN2O4S — CID 87894198

IUPAC(2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate
SMILESO=S(=O)(Oc1ccccc1Cl)c1cc(N2CCNCC2)c2occc2c1
InChIInChI=1S/C18H17ClN2O4S/c19-15-3-1-2-4-17(15)25-26(22,23)14-11-13-5-10-24-18(13)16(12-14)21-8-6-20-7-9-21/h1-5,10-12,20H,6-9H2
InChIKeyOJTZKPWXNZNPQA-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.26
Rot. Bonds4

About (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate

(2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate (PubChem CID 87894198) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate.

Molecular Properties

Compound Name(2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate
PubChem CID87894198
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name(2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate
SMILESO=S(=O)(Oc1ccccc1Cl)c1cc(N2CCNCC2)c2occc2c1
InChIInChI=1S/C18H17ClN2O4S/c19-15-3-1-2-4-17(15)25-26(22,23)14-11-13-5-10-24-18(13)16(12-14)21-8-6-20-7-9-21/h1-5,10-12,20H,6-9H2
InChIKeyOJTZKPWXNZNPQA-UHFFFAOYSA-N
XLogP3.26
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate?
The IUPAC name of (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate (CID 87894198) is (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate.
What is the SMILES notation for (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate?
The canonical SMILES for (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate is O=S(=O)(Oc1ccccc1Cl)c1cc(N2CCNCC2)c2occc2c1.
What is the InChIKey of (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate?
The InChIKey is OJTZKPWXNZNPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c19-15-3-1-2-4-17(15)25-26(22,23)14-11-13-5-10-24-18(13)16(12-14)21-8-6-20-7-9-21/h1-5,10-12,20H,6-9H2.
What are the key properties of (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate?
(2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate has a molecular weight of 392.86 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 7-piperazin-1-yl-1-benzofuran-5-sulfonate is sourced from PubChem (CID 87894198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).