N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide

C25H31N3O4S — CID 6014232

IUPACN-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C\C=C(/C)CCC=C(C)C)cc2)cc1
InChIInChI=1S/C25H31N3O4S/c1-5-32-23-13-15-24(16-14-23)33(30,31)28-22-11-9-21(10-12-22)25(29)27-26-18-17-20(4)8-6-7-19(2)3/h7,9-18,28H,5-6,8H2,1-4H3,(H,27,29)/b20-17+,26-18-
InChIKeyZGYVXVAOZZEXOZ-ZHOJNOBQSA-N
MW469.61 g/mol
LogP5.29
Rot. Bonds11

About N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide

N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide (PubChem CID 6014232) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
PubChem CID6014232
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C\C=C(/C)CCC=C(C)C)cc2)cc1
InChIInChI=1S/C25H31N3O4S/c1-5-32-23-13-15-24(16-14-23)33(30,31)28-22-11-9-21(10-12-22)25(29)27-26-18-17-20(4)8-6-7-19(2)3/h7,9-18,28H,5-6,8H2,1-4H3,(H,27,29)/b20-17+,26-18-
InChIKeyZGYVXVAOZZEXOZ-ZHOJNOBQSA-N
XLogP5.29
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 6900782
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 135982579
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-(propanoylamino)benzamide
CID 6135333
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 4607570
4-[(4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 9419122
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
N-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 6181869
4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 6901877
4-[(4-ethoxyphenyl)sulfonylamino]-N-[(Z)-(7-ethyl-1H-indol-3-yl)methylideneamino]benzamide
CID 136748829
N-(4-ethoxyphenyl)-4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24981829
N-(1-amino-2-methylpropan-2-yl)-4-[(4-ethoxyphenyl)sulfamoyl]benzamide;hydrochloride
CID 119524777
4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26774617

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide (CID 6014232) is N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide is CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C\C=C(/C)CCC=C(C)C)cc2)cc1.
What is the InChIKey of N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The InChIKey is ZGYVXVAOZZEXOZ-ZHOJNOBQSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-5-32-23-13-15-24(16-14-23)33(30,31)28-22-11-9-21(10-12-22)25(29)27-26-18-17-20(4)8-6-7-19(2)3/h7,9-18,28H,5-6,8H2,1-4H3,(H,27,29)/b20-17+,26-18-.
What are the key properties of N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide?
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide has a molecular weight of 469.61 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 6014232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).