4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide

C17H23NO3S — CID 177445708

IUPAC4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide
SMILESC=C/C=C\CCC/[N+]([O-])=C/CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO3S/c1-2-3-4-5-9-14-18(19)15-10-11-16-22(20,21)17-12-7-6-8-13-17/h2-4,6-8,12-13,15H,1,5,9-11,14,16H2/b4-3-,18-15-
InChIKeyYMJZOHCSHOYFHY-RIYWVADQSA-N
MW321.44 g/mol
LogP3.34
Rot. Bonds10

About 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide

4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide (PubChem CID 177445708) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide
PubChem CID177445708
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide
SMILESC=C/C=C\CCC/[N+]([O-])=C/CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO3S/c1-2-3-4-5-9-14-18(19)15-10-11-16-22(20,21)17-12-7-6-8-13-17/h2-4,6-8,12-13,15H,1,5,9-11,14,16H2/b4-3-,18-15-
InChIKeyYMJZOHCSHOYFHY-RIYWVADQSA-N
XLogP3.34
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
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4-Isothiocyanatobutylsulfonylbenzene
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phenylsulfonyl-acetone N-methylimine
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4-(Benzenesulfonyl)-2,3-dihydroazete
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(Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide
CID 135455494
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N-[2-(benzenesulfonyl)cyclododecylidene]hydroxylamine
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(NE)-N-[2-(benzenesulfonyl)cyclododecylidene]hydroxylamine
CID 13603809
5-(Benzenesulfonyl)-2,3-dihydropyridine
CID 17801754
2-(Benzenesulfonyl)ethanimine
CID 54341548
N-tert-butyl-3-phenylsulfanylbutan-1-imine oxide
CID 60031437
N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide
CID 60031442

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide?
The IUPAC name of 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide (CID 177445708) is 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide is C=C/C=C\CCC/[N+]([O-])=C/CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide?
The InChIKey is YMJZOHCSHOYFHY-RIYWVADQSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-2-3-4-5-9-14-18(19)15-10-11-16-22(20,21)17-12-7-6-8-13-17/h2-4,6-8,12-13,15H,1,5,9-11,14,16H2/b4-3-,18-15-.
What are the key properties of 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide?
4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide has a molecular weight of 321.44 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[(4Z)-hepta-4,6-dienyl]butan-1-imine oxide is sourced from PubChem (CID 177445708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).