[(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate

C28H25NO6S — CID 163359653

IUPAC[(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C28H25NO6S/c30-26-24-16-7-8-17-25(24)27(31)29(26)19-18-22(35-28(32)21-11-3-1-4-12-21)13-9-10-20-36(33,34)23-14-5-2-6-15-23/h1-12,14-17,22H,13,18-20H2/b10-9+
InChIKeyHTYAADQZGYSYJM-MDZDMXLPSA-N
MW503.58 g/mol
LogP4.32
Rot. Bonds10

About [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate

[(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate (PubChem CID 163359653) has the molecular formula C28H25NO6S and a molecular weight of 503.58 g/mol. Its IUPAC name is [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate
PubChem CID163359653
Molecular FormulaC28H25NO6S
Molecular Weight503.58 g/mol
Exact Mass503.14
IUPAC Name[(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C28H25NO6S/c30-26-24-16-7-8-17-25(24)27(31)29(26)19-18-22(35-28(32)21-11-3-1-4-12-21)13-9-10-20-36(33,34)23-14-5-2-6-15-23/h1-12,14-17,22H,13,18-20H2/b10-9+
InChIKeyHTYAADQZGYSYJM-MDZDMXLPSA-N
XLogP4.32
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate
CID 163359659
[(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate
CID 163359681
1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate
CID 171762727
2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione
CID 164666030
[10-(1,3-dioxoisoindol-2-yl)-2,6-dioxodecan-5-yl] benzoate
CID 101186079
2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 18533191
[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate
CID 101466449
1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid
CID 174304995
4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 18682832
4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535308
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate
CID 142708152

Frequently Asked Questions

What is the IUPAC name of [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate?
The IUPAC name of [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate (CID 163359653) is [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate.
What is the SMILES notation for [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate?
The canonical SMILES for [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate?
The InChIKey is HTYAADQZGYSYJM-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H25NO6S/c30-26-24-16-7-8-17-25(24)27(31)29(26)19-18-22(35-28(32)21-11-3-1-4-12-21)13-9-10-20-36(33,34)23-14-5-2-6-15-23/h1-12,14-17,22H,13,18-20H2/b10-9+.
What are the key properties of [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate?
[(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate has a molecular weight of 503.58 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate is sourced from PubChem (CID 163359653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).