(E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide

C24H45NO3S2 — CID 46215046

IUPAC(E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide
SMILESC=CS(=O)(=O)CCSCCNC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C24H45NO3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-20-21-29-22-23-30(27,28)4-2/h4,11-12H,2-3,5-10,13-23H2,1H3,(H,25,26)/b12-11+
InChIKeyHTVLVLOCKSRERE-VAWYXSNFSA-N
MW459.76 g/mol
LogP6.43
Rot. Bonds22

About (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide

(E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide (PubChem CID 46215046) has the molecular formula C24H45NO3S2 and a molecular weight of 459.76 g/mol. Its IUPAC name is (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide
PubChem CID46215046
Molecular FormulaC24H45NO3S2
Molecular Weight459.76 g/mol
Exact Mass459.28
IUPAC Name(E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide
SMILESC=CS(=O)(=O)CCSCCNC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C24H45NO3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-20-21-29-22-23-30(27,28)4-2/h4,11-12H,2-3,5-10,13-23H2,1H3,(H,25,26)/b12-11+
InChIKeyHTVLVLOCKSRERE-VAWYXSNFSA-N
XLogP6.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate
CID 165030034
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide?
The IUPAC name of (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide (CID 46215046) is (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide?
The canonical SMILES for (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide is C=CS(=O)(=O)CCSCCNC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide?
The InChIKey is HTVLVLOCKSRERE-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H45NO3S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)25-20-21-29-22-23-30(27,28)4-2/h4,11-12H,2-3,5-10,13-23H2,1H3,(H,25,26)/b12-11+.
What are the key properties of (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide?
(E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide has a molecular weight of 459.76 g/mol, XLogP of 6.43, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]octadec-9-enamide is sourced from PubChem (CID 46215046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).