(4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide

C28H37NO3S — CID 155554713

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(30)29-33(31,32)27-24-21-20-22-25-27/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyKKKAJOUCVKHYEF-KUBAVDMBSA-N
MW467.68 g/mol
LogP6.97
Rot. Bonds16

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 155554713) has the molecular formula C28H37NO3S and a molecular weight of 467.68 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide
PubChem CID155554713
Molecular FormulaC28H37NO3S
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(30)29-33(31,32)27-24-21-20-22-25-27/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyKKKAJOUCVKHYEF-KUBAVDMBSA-N
XLogP6.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide (CID 155554713) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is KKKAJOUCVKHYEF-KUBAVDMBSA-N. The full InChI is InChI=1S/C28H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(30)29-33(31,32)27-24-21-20-22-25-27/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 467.68 g/mol, XLogP of 6.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-(benzenesulfonyl)docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 155554713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).