(2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide

C23H36N2O3S — CID 89215106

IUPAC(2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide
SMILESC=C/C=C(\C=C/CNC(=O)C(/C=C\C(=C)NS(=O)(=O)C(C)(C)C)=C/C)C(C)CC
InChIInChI=1S/C23H36N2O3S/c1-9-13-21(18(4)10-2)14-12-17-24-22(26)20(11-3)16-15-19(5)25-29(27,28)23(6,7)8/h9,11-16,18,25H,1,5,10,17H2,2-4,6-8H3,(H,24,26)/b14-12-,16-15-,20-11+,21-13+
InChIKeyFEEUQYQJRLIAQN-PVQIVVBYSA-N
MW420.62 g/mol
LogP4.55
Rot. Bonds11

About (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide

(2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide (PubChem CID 89215106) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide
PubChem CID89215106
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Name(2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide
SMILESC=C/C=C(\C=C/CNC(=O)C(/C=C\C(=C)NS(=O)(=O)C(C)(C)C)=C/C)C(C)CC
InChIInChI=1S/C23H36N2O3S/c1-9-13-21(18(4)10-2)14-12-17-24-22(26)20(11-3)16-15-19(5)25-29(27,28)23(6,7)8/h9,11-16,18,25H,1,5,10,17H2,2-4,6-8H3,(H,24,26)/b14-12-,16-15-,20-11+,21-13+
InChIKeyFEEUQYQJRLIAQN-PVQIVVBYSA-N
XLogP4.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.55
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'}

Analyze (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide with MolForge

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Related Compounds

4-(tert-butylsulfonylamino)-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-diene-1-carboxamide
CID 71040548
4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89073846
4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89154008
(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide
CID 89214772
N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89215011
4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 89215167
(2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide
CID 89215176
(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
CID 89256548
(3Z)-N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide
CID 89738287
N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide
CID 123599690
(2E,4E)-4-[ethyl(propyl)sulfamoyl]-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide
CID 130443944
(2E,4E)-4-[butyl(propyl)sulfamoyl]-2-ethenyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]hepta-2,4,6-trienamide
CID 132157720

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide (CID 89215106) is (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide is C=C/C=C(\C=C/CNC(=O)C(/C=C\C(=C)NS(=O)(=O)C(C)(C)C)=C/C)C(C)CC.
What is the InChIKey of (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide?
The InChIKey is FEEUQYQJRLIAQN-PVQIVVBYSA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-9-13-21(18(4)10-2)14-12-17-24-22(26)20(11-3)16-15-19(5)25-29(27,28)23(6,7)8/h9,11-16,18,25H,1,5,10,17H2,2-4,6-8H3,(H,24,26)/b14-12-,16-15-,20-11+,21-13+.
What are the key properties of (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide?
(2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide has a molecular weight of 420.62 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide is sourced from PubChem (CID 89215106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).