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

C29H39NO3S — CID 155558936

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-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)Cc1ccccc1
InChIInChI=1S/C29H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-34(32,33)27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyXUTRDMDAWUFZNX-KUBAVDMBSA-N
MW481.70 g/mol
LogP7.11
Rot. Bonds17

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

(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide (PubChem CID 155558936) has the molecular formula C29H39NO3S and a molecular weight of 481.70 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide
PubChem CID155558936
Molecular FormulaC29H39NO3S
Molecular Weight481.70 g/mol
Exact Mass481.27
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-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)Cc1ccccc1
InChIInChI=1S/C29H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-34(32,33)27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyXUTRDMDAWUFZNX-KUBAVDMBSA-N
XLogP7.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide with MolForge

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Related Compounds

(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine
CID 175413879
N-phenacyldocosa-4,7,10,13,16,19-hexaenamide
CID 123665751
(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one
CID 46862607
2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid
CID 66690979
2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid
CID 156963080
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
N-benzylsulfonyl-2,2-dimethylbutanamide
CID 174337929
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2,6-difluorophenyl)docosa-4,7,10,13,16,19-hexaenamide
CID 100984282
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide (CID 155558936) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-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)Cc1ccccc1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is XUTRDMDAWUFZNX-KUBAVDMBSA-N. The full InChI is InChI=1S/C29H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-34(32,33)27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(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-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 481.70 g/mol, XLogP of 7.11, 17 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-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 155558936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).