(2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C26H34N2O3S — CID 6438563

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)C(C)(C)CCC1
InChIInChI=1S/C26H34N2O3S/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)28-22-12-14-23(15-13-22)32(27,30)31/h6,8-9,11-16,18H,7,10,17H2,1-5H3,(H,28,29)(H2,27,30,31)/b9-6+,16-11+,19-8+,20-18+
InChIKeyWGVATHNQMQZAIB-FXILSDISSA-N
MW454.64 g/mol
LogP5.80
Rot. Bonds7

About (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 6438563) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID6438563
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)C(C)(C)CCC1
InChIInChI=1S/C26H34N2O3S/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)28-22-12-14-23(15-13-22)32(27,30)31/h6,8-9,11-16,18H,7,10,17H2,1-5H3,(H,28,29)(H2,27,30,31)/b9-6+,16-11+,19-8+,20-18+
InChIKeyWGVATHNQMQZAIB-FXILSDISSA-N
XLogP5.80
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 6438563) is (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is WGVATHNQMQZAIB-FXILSDISSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)28-22-12-14-23(15-13-22)32(27,30)31/h6,8-9,11-16,18H,7,10,17H2,1-5H3,(H,28,29)(H2,27,30,31)/b9-6+,16-11+,19-8+,20-18+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 454.64 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-N-(4-sulfamoylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 6438563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).