(3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide

C16H19NO2S — CID 139472807

IUPAC(3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide
SMILESC=C/C=C\C(=C/C=C)NS(=O)(=O)C(/C=C\C=C)=C/C=C
InChIInChI=1S/C16H19NO2S/c1-5-9-13-15(11-7-3)17-20(18,19)16(12-8-4)14-10-6-2/h5-14,17H,1-4H2/b13-9-,14-10-,15-11+,16-12+
InChIKeyMKCJYXQSXJVCPL-NTJPYOIESA-N
MW289.40 g/mol
LogP3.53
Rot. Bonds9

About (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide

(3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide (PubChem CID 139472807) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide.

Molecular Properties

Compound Name(3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide
PubChem CID139472807
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name(3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide
SMILESC=C/C=C\C(=C/C=C)NS(=O)(=O)C(/C=C\C=C)=C/C=C
InChIInChI=1S/C16H19NO2S/c1-5-9-13-15(11-7-3)17-20(18,19)16(12-8-4)14-10-6-2/h5-14,17H,1-4H2/b13-9-,14-10-,15-11+,16-12+
InChIKeyMKCJYXQSXJVCPL-NTJPYOIESA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide?
The IUPAC name of (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide (CID 139472807) is (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide.
What is the SMILES notation for (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide?
The canonical SMILES for (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide is C=C/C=C\C(=C/C=C)NS(=O)(=O)C(/C=C\C=C)=C/C=C.
What is the InChIKey of (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide?
The InChIKey is MKCJYXQSXJVCPL-NTJPYOIESA-N. The full InChI is InChI=1S/C16H19NO2S/c1-5-9-13-15(11-7-3)17-20(18,19)16(12-8-4)14-10-6-2/h5-14,17H,1-4H2/b13-9-,14-10-,15-11+,16-12+.
What are the key properties of (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide?
(3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide has a molecular weight of 289.40 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-1,3,5,7-tetraene-4-sulfonamide is sourced from PubChem (CID 139472807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).