2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide

C24H25N3O5S2 — CID 54100358

IUPAC2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide
SMILESCCOc1ccc(C=Cc2ccccc2S(=O)(=O)Nc2cccc3c2CNC3)c(S(N)(=O)=O)c1
InChIInChI=1S/C24H25N3O5S2/c1-2-32-20-13-12-18(24(14-20)33(25,28)29)11-10-17-6-3-4-9-23(17)34(30,31)27-22-8-5-7-19-15-26-16-21(19)22/h3-14,26-27H,2,15-16H2,1H3,(H2,25,28,29)
InChIKeyNACODHMXKYBOMH-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.31
Rot. Bonds8

About 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide

2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide (PubChem CID 54100358) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide
PubChem CID54100358
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide
SMILESCCOc1ccc(C=Cc2ccccc2S(=O)(=O)Nc2cccc3c2CNC3)c(S(N)(=O)=O)c1
InChIInChI=1S/C24H25N3O5S2/c1-2-32-20-13-12-18(24(14-20)33(25,28)29)11-10-17-6-3-4-9-23(17)34(30,31)27-22-8-5-7-19-15-26-16-21(19)22/h3-14,26-27H,2,15-16H2,1H3,(H2,25,28,29)
InChIKeyNACODHMXKYBOMH-UHFFFAOYSA-N
XLogP3.31
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide?
The IUPAC name of 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide (CID 54100358) is 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide.
What is the SMILES notation for 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide?
The canonical SMILES for 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide is CCOc1ccc(C=Cc2ccccc2S(=O)(=O)Nc2cccc3c2CNC3)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide?
The InChIKey is NACODHMXKYBOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-2-32-20-13-12-18(24(14-20)33(25,28)29)11-10-17-6-3-4-9-23(17)34(30,31)27-22-8-5-7-19-15-26-16-21(19)22/h3-14,26-27H,2,15-16H2,1H3,(H2,25,28,29).
What are the key properties of 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide?
2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-dihydro-1H-isoindol-4-ylsulfamoyl)phenyl]ethenyl]-5-ethoxybenzenesulfonamide is sourced from PubChem (CID 54100358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).