[(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate

C18H25N3O4S — CID 56599493

IUPAC[(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate
SMILESCCCCC/C=C/C(COC(=O)CS(=O)(=O)c1ccc(C)cc1)N=[N+]=[N-]
InChIInChI=1S/C18H25N3O4S/c1-3-4-5-6-7-8-16(20-21-19)13-25-18(22)14-26(23,24)17-11-9-15(2)10-12-17/h7-12,16H,3-6,13-14H2,1-2H3/b8-7+
InChIKeyVZKDWSJASSKKMK-BQYQJAHWSA-N
MW379.48 g/mol
LogP4.13
Rot. Bonds11

About [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate

[(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate (PubChem CID 56599493) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Name[(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate
PubChem CID56599493
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name[(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate
SMILESCCCCC/C=C/C(COC(=O)CS(=O)(=O)c1ccc(C)cc1)N=[N+]=[N-]
InChIInChI=1S/C18H25N3O4S/c1-3-4-5-6-7-8-16(20-21-19)13-25-18(22)14-26(23,24)17-11-9-15(2)10-12-17/h7-12,16H,3-6,13-14H2,1-2H3/b8-7+
InChIKeyVZKDWSJASSKKMK-BQYQJAHWSA-N
XLogP4.13
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate
CID 10818849
2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
CID 14709852
1-azidohexyl 4-methylbenzenesulfonate
CID 170166994
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide
CID 54579481

Frequently Asked Questions

What is the IUPAC name of [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate (CID 56599493) is [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate is CCCCC/C=C/C(COC(=O)CS(=O)(=O)c1ccc(C)cc1)N=[N+]=[N-].
What is the InChIKey of [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate?
The InChIKey is VZKDWSJASSKKMK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-3-4-5-6-7-8-16(20-21-19)13-25-18(22)14-26(23,24)17-11-9-15(2)10-12-17/h7-12,16H,3-6,13-14H2,1-2H3/b8-7+.
What are the key properties of [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate?
[(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate has a molecular weight of 379.48 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-azidonon-3-enyl] 2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 56599493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).