2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide

C24H39NO2S — CID 175087049

IUPAC2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCc1ccccc1S(N)(=O)=O
InChIInChI=1S/C24H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)28(25,26)27/h6-7,9-10,18-19,21-22H,2-5,8,11-17,20H2,1H3,(H2,25,26,27)/b7-6-,10-9-
InChIKeyHADXKZLBSQRUFG-HZJYTTRNSA-N
MW405.65 g/mol
LogP6.69
Rot. Bonds16

About 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide

2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide (PubChem CID 175087049) has the molecular formula C24H39NO2S and a molecular weight of 405.65 g/mol. Its IUPAC name is 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide
PubChem CID175087049
Molecular FormulaC24H39NO2S
Molecular Weight405.65 g/mol
Exact Mass405.27
IUPAC Name2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCc1ccccc1S(N)(=O)=O
InChIInChI=1S/C24H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)28(25,26)27/h6-7,9-10,18-19,21-22H,2-5,8,11-17,20H2,1H3,(H2,25,26,27)/b7-6-,10-9-
InChIKeyHADXKZLBSQRUFG-HZJYTTRNSA-N
XLogP6.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.65
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-nonylbenzenesulfonamide
CID 70447042
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
2-dodecylbenzenesulfonyl bromide
CID 175762421
2-non-1-enoxybenzenesulfonamide
CID 175911128

Frequently Asked Questions

What is the IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide?
The IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide (CID 175087049) is 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide.
What is the SMILES notation for 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide?
The canonical SMILES for 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide is CCCCC/C=C\C/C=C\CCCCCCCCc1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide?
The InChIKey is HADXKZLBSQRUFG-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)28(25,26)27/h6-7,9-10,18-19,21-22H,2-5,8,11-17,20H2,1H3,(H2,25,26,27)/b7-6-,10-9-.
What are the key properties of 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide?
2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide has a molecular weight of 405.65 g/mol, XLogP of 6.69, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide is sourced from PubChem (CID 175087049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).