N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide

C25H39N3O5S — CID 118265265

IUPACN'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H39N3O5S/c1-26-24(30)25(31)27-21-17-12-10-8-6-4-2-3-5-7-9-11-16-20-23(29)28-34(32,33)22-18-14-13-15-19-22/h6,8,13-15,18-19H,2-5,7,9-12,16-17,20-21H2,1H3,(H,26,30)(H,27,31)(H,28,29)/b8-6-
InChIKeyIRTMWDUCNYHBOD-VURMDHGXSA-N
MW493.67 g/mol
LogP3.59
Rot. Bonds17

About N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide

N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide (PubChem CID 118265265) has the molecular formula C25H39N3O5S and a molecular weight of 493.67 g/mol. Its IUPAC name is N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide
PubChem CID118265265
Molecular FormulaC25H39N3O5S
Molecular Weight493.67 g/mol
Exact Mass493.26
IUPAC NameN'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H39N3O5S/c1-26-24(30)25(31)27-21-17-12-10-8-6-4-2-3-5-7-9-11-16-20-23(29)28-34(32,33)22-18-14-13-15-19-22/h6,8,13-15,18-19H,2-5,7,9-12,16-17,20-21H2,1H3,(H,26,30)(H,27,31)(H,28,29)/b8-6-
InChIKeyIRTMWDUCNYHBOD-VURMDHGXSA-N
XLogP3.59
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide?
The IUPAC name of N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide (CID 118265265) is N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide.
What is the SMILES notation for N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide?
The canonical SMILES for N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide is CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide?
The InChIKey is IRTMWDUCNYHBOD-VURMDHGXSA-N. The full InChI is InChI=1S/C25H39N3O5S/c1-26-24(30)25(31)27-21-17-12-10-8-6-4-2-3-5-7-9-11-16-20-23(29)28-34(32,33)22-18-14-13-15-19-22/h6,8,13-15,18-19H,2-5,7,9-12,16-17,20-21H2,1H3,(H,26,30)(H,27,31)(H,28,29)/b8-6-.
What are the key properties of N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide?
N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide has a molecular weight of 493.67 g/mol, XLogP of 3.59, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-16-(benzenesulfonamido)-16-oxohexadec-5-enyl]-N-methyloxamide is sourced from PubChem (CID 118265265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).