5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide

C24H25N3O5S2 — CID 67077205

IUPAC5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide
SMILESCCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(N)(=O)=O)c(S(N)(=O)=O)c1
InChIInChI=1S/C24H25N3O5S2/c1-2-32-20-12-11-17(23(14-20)34(26,30)31)8-7-16-9-10-18(13-22(16)33(25,28)29)24-21-6-4-3-5-19(21)15-27-24/h3-14,24,27H,2,15H2,1H3,(H2,25,28,29)(H2,26,30,31)
InChIKeyDVKXAWFRFHTIAI-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.74
Rot. Bonds7

About 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide

5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide (PubChem CID 67077205) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide
PubChem CID67077205
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide
SMILESCCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(N)(=O)=O)c(S(N)(=O)=O)c1
InChIInChI=1S/C24H25N3O5S2/c1-2-32-20-12-11-17(23(14-20)34(26,30)31)8-7-16-9-10-18(13-22(16)33(25,28)29)24-21-6-4-3-5-19(21)15-27-24/h3-14,24,27H,2,15H2,1H3,(H2,25,28,29)(H2,26,30,31)
InChIKeyDVKXAWFRFHTIAI-UHFFFAOYSA-N
XLogP2.74
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 139204362
CID 139204362
CID 120724165
CID 120724165
CID 120724223
CID 120724223
CID 120724273
CID 120724273
CID 21862996
CID 21862996
CID 53795650
CID 53795650
CID 54100358
CID 54100358
CID 54216800
CID 54216800
CID 57066048
CID 57066048
CID 57231672
CID 57231672
CID 67077204
CID 67077204
CID 73851529
CID 73851529

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide?
The IUPAC name of 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide (CID 67077205) is 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide.
What is the SMILES notation for 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide?
The canonical SMILES for 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide is CCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(N)(=O)=O)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide?
The InChIKey is DVKXAWFRFHTIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-2-32-20-12-11-17(23(14-20)34(26,30)31)8-7-16-9-10-18(13-22(16)33(25,28)29)24-21-6-4-3-5-19(21)15-27-24/h3-14,24,27H,2,15H2,1H3,(H2,25,28,29)(H2,26,30,31).
What are the key properties of 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide?
5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-isoindol-1-yl)-2-[2-(4-ethoxy-2-sulfamoylphenyl)ethenyl]benzenesulfonamide is sourced from PubChem (CID 67077205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).