[(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate

C22H21NO4S — CID 87945268

IUPAC[(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESCCCC1Oc2ccc3ccccc3c2/C1=N/OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21NO4S/c1-3-6-20-22(23-27-28(24,25)17-12-9-15(2)10-13-17)21-18-8-5-4-7-16(18)11-14-19(21)26-20/h4-5,7-14,20H,3,6H2,1-2H3/b23-22+
InChIKeyJARDDPVLOIZVQN-GHVJWSGMSA-N
MW395.48 g/mol
LogP4.82
Rot. Bonds5

About [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate

[(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate (PubChem CID 87945268) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate
PubChem CID87945268
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate
SMILESCCCC1Oc2ccc3ccccc3c2/C1=N/OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21NO4S/c1-3-6-20-22(23-27-28(24,25)17-12-9-15(2)10-13-17)21-18-8-5-4-7-16(18)11-14-19(21)26-20/h4-5,7-14,20H,3,6H2,1-2H3/b23-22+
InChIKeyJARDDPVLOIZVQN-GHVJWSGMSA-N
XLogP4.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate (CID 87945268) is [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate is CCCC1Oc2ccc3ccccc3c2/C1=N/OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate?
The InChIKey is JARDDPVLOIZVQN-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-3-6-20-22(23-27-28(24,25)17-12-9-15(2)10-13-17)21-18-8-5-4-7-16(18)11-14-19(21)26-20/h4-5,7-14,20H,3,6H2,1-2H3/b23-22+.
What are the key properties of [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate?
[(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate has a molecular weight of 395.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-propylbenzo[e][1]benzofuran-1-ylidene)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 87945268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).