(4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide

C28H36ClNO3S — CID 155543254

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-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)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClNO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-34(32,33)27-24-22-26(29)23-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,22-25H,2,5,8,11,14,17,20-21H2,1H3,(H,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyGYWITAPHEDGMBB-KUBAVDMBSA-N
MW502.12 g/mol
LogP7.62
Rot. Bonds16

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide (PubChem CID 155543254) has the molecular formula C28H36ClNO3S and a molecular weight of 502.12 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide
PubChem CID155543254
Molecular FormulaC28H36ClNO3S
Molecular Weight502.12 g/mol
Exact Mass501.21
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-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)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClNO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-34(32,33)27-24-22-26(29)23-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,22-25H,2,5,8,11,14,17,20-21H2,1H3,(H,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyGYWITAPHEDGMBB-KUBAVDMBSA-N
XLogP7.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-Chlorophenylsulfonyl)-2-methylpropanamide
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CID 47108731

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide (CID 155543254) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-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)c1ccc(Cl)cc1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is GYWITAPHEDGMBB-KUBAVDMBSA-N. The full InChI is InChI=1S/C28H36ClNO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-34(32,33)27-24-22-26(29)23-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,22-25H,2,5,8,11,14,17,20-21H2,1H3,(H,30,31)/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-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 502.12 g/mol, XLogP of 7.62, 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-(4-chlorophenyl)sulfonyldocosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 155543254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).