(4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine

C20H23NO2S — CID 123832847

IUPAC(4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine
SMILESC=C(C(/C=C(\CC)C1=CCCC=C1)=N/C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO2S/c1-4-17(18-11-7-5-8-12-18)15-20(21-3)16(2)24(22,23)19-13-9-6-10-14-19/h6-7,9-15H,2,4-5,8H2,1,3H3/b17-15+,21-20+
InChIKeyHMHXAXBDHGYCBP-SLIKNIJUSA-N
MW341.48 g/mol
LogP4.66
Rot. Bonds6

About (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine

(4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine (PubChem CID 123832847) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine.

Molecular Properties

Compound Name(4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine
PubChem CID123832847
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine
SMILESC=C(C(/C=C(\CC)C1=CCCC=C1)=N/C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO2S/c1-4-17(18-11-7-5-8-12-18)15-20(21-3)16(2)24(22,23)19-13-9-6-10-14-19/h6-7,9-15H,2,4-5,8H2,1,3H3/b17-15+,21-20+
InChIKeyHMHXAXBDHGYCBP-SLIKNIJUSA-N
XLogP4.66
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine?
The IUPAC name of (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine (CID 123832847) is (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine.
What is the SMILES notation for (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine?
The canonical SMILES for (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine is C=C(C(/C=C(\CC)C1=CCCC=C1)=N/C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine?
The InChIKey is HMHXAXBDHGYCBP-SLIKNIJUSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-4-17(18-11-7-5-8-12-18)15-20(21-3)16(2)24(22,23)19-13-9-6-10-14-19/h6-7,9-15H,2,4-5,8H2,1,3H3/b17-15+,21-20+.
What are the key properties of (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine?
(4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine has a molecular weight of 341.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(benzenesulfonyl)-5-cyclohexa-1,5-dien-1-yl-N-methylhepta-1,4-dien-3-imine is sourced from PubChem (CID 123832847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).