5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide

C26H22N4O2S — CID 54424074

IUPAC5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1
InChIInChI=1S/C26H22N4O2S/c1-2-27-33(31,32)25-18-22(16-14-21(25)13-12-19-8-4-3-5-9-19)30-28-24-17-15-20-10-6-7-11-23(20)26(24)29-30/h3-18,27H,2H2,1H3
InChIKeyWCVJRHQQAFCNSM-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.04
Rot. Bonds6

About 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide

5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide (PubChem CID 54424074) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide
PubChem CID54424074
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1
InChIInChI=1S/C26H22N4O2S/c1-2-27-33(31,32)25-18-22(16-14-21(25)13-12-19-8-4-3-5-9-19)30-28-24-17-15-20-10-6-7-11-23(20)26(24)29-30/h3-18,27H,2H2,1H3
InChIKeyWCVJRHQQAFCNSM-UHFFFAOYSA-N
XLogP5.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide?
The IUPAC name of 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide (CID 54424074) is 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide.
What is the SMILES notation for 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide?
The canonical SMILES for 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide is CCNS(=O)(=O)c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1.
What is the InChIKey of 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide?
The InChIKey is WCVJRHQQAFCNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-2-27-33(31,32)25-18-22(16-14-21(25)13-12-19-8-4-3-5-9-19)30-28-24-17-15-20-10-6-7-11-23(20)26(24)29-30/h3-18,27H,2H2,1H3.
What are the key properties of 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide?
5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide has a molecular weight of 454.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide is sourced from PubChem (CID 54424074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).