(4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide

C19H28F2N2O3S — CID 89214946

IUPAC(4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide
SMILESC=C(F)/C=C(\C=C(/C)F)NC(=O)CC/C=C(\C=C/C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H28F2N2O3S/c1-7-9-16(23-27(25,26)19(4,5)6)10-8-11-18(24)22-17(12-14(2)20)13-15(3)21/h7,9-10,12-13,23H,2,8,11H2,1,3-6H3,(H,22,24)/b9-7-,15-13+,16-10+,17-12+
InChIKeyKAWQOAOVAZRAAG-XRRAXEHOSA-N
MW402.51 g/mol
LogP4.30
Rot. Bonds9

About (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide

(4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide (PubChem CID 89214946) has the molecular formula C19H28F2N2O3S and a molecular weight of 402.51 g/mol. Its IUPAC name is (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide.

Molecular Properties

Compound Name(4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide
PubChem CID89214946
Molecular FormulaC19H28F2N2O3S
Molecular Weight402.51 g/mol
Exact Mass402.18
IUPAC Name(4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide
SMILESC=C(F)/C=C(\C=C(/C)F)NC(=O)CC/C=C(\C=C/C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H28F2N2O3S/c1-7-9-16(23-27(25,26)19(4,5)6)10-8-11-18(24)22-17(12-14(2)20)13-15(3)21/h7,9-10,12-13,23H,2,8,11H2,1,3-6H3,(H,22,24)/b9-7-,15-13+,16-10+,17-12+
InChIKeyKAWQOAOVAZRAAG-XRRAXEHOSA-N
XLogP4.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide?
The IUPAC name of (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide (CID 89214946) is (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide.
What is the SMILES notation for (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide?
The canonical SMILES for (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide is C=C(F)/C=C(\C=C(/C)F)NC(=O)CC/C=C(\C=C/C)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide?
The InChIKey is KAWQOAOVAZRAAG-XRRAXEHOSA-N. The full InChI is InChI=1S/C19H28F2N2O3S/c1-7-9-16(23-27(25,26)19(4,5)6)10-8-11-18(24)22-17(12-14(2)20)13-15(3)21/h7,9-10,12-13,23H,2,8,11H2,1,3-6H3,(H,22,24)/b9-7-,15-13+,16-10+,17-12+.
What are the key properties of (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide?
(4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide has a molecular weight of 402.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-5-(tert-butylsulfonylamino)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]octa-4,6-dienamide is sourced from PubChem (CID 89214946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).