ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate

C28H29N4O4PS — CID 143624057

IUPACethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(N=P(C1=CCCC=C1)(c1ccccc1)c1ccccc1)=N\Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H29N4O4PS/c1-2-36-28(33)27(31-30-22-18-20-26(21-19-22)38(29,34)35)32-37(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-4,6-10,12-21,30H,2,5,11H2,1H3,(H2,29,34,35)/b31-27+
InChIKeyAUAKRSOZEQJXPR-TVKQRKNISA-N
MW548.61 g/mol
LogP4.71
Rot. Bonds7

About ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate

ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate (PubChem CID 143624057) has the molecular formula C28H29N4O4PS and a molecular weight of 548.61 g/mol. Its IUPAC name is ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate
PubChem CID143624057
Molecular FormulaC28H29N4O4PS
Molecular Weight548.61 g/mol
Exact Mass548.16
IUPAC Nameethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(N=P(C1=CCCC=C1)(c1ccccc1)c1ccccc1)=N\Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H29N4O4PS/c1-2-36-28(33)27(31-30-22-18-20-26(21-19-22)38(29,34)35)32-37(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-4,6-10,12-21,30H,2,5,11H2,1H3,(H2,29,34,35)/b31-27+
InChIKeyAUAKRSOZEQJXPR-TVKQRKNISA-N
XLogP4.71
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate
CID 91348217
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
CID 794239
ethyl (2Z)-2-(4-methylphenyl)sulfonyl-2-(phenylhydrazinylidene)acetate
CID 5406299
diethyl 2-[(4-morpholin-4-ylsulfonylphenyl)hydrazinylidene]propanedioate
CID 21236964
4-[(2Z)-2-[1-(benzenesulfonyl)-2-hydrazinyl-2-oxoethylidene]hydrazinyl]benzenesulfonamide
CID 21176411
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl 2-diphenylphosphoryl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3325891
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
ethyl (2E)-2-cyano-2-[[4-(diethylsulfamoyl)phenyl]hydrazinylidene]acetate
CID 21236975
ethyl 2-[(4-chlorophenyl)hydrazinylidene]-2-phenylacetate
CID 87540078
(1E)-2-oxo-2-pyrrolidin-1-yl-N-(4-sulfamoylanilino)ethanimidoyl cyanide
CID 134103700
ethyl (2E)-2-(4-methylphenyl)-2-(phenylhydrazinylidene)acetate
CID 159563587

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate (CID 143624057) is ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate is CCOC(=O)/C(N=P(C1=CCCC=C1)(c1ccccc1)c1ccccc1)=N\Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate?
The InChIKey is AUAKRSOZEQJXPR-TVKQRKNISA-N. The full InChI is InChI=1S/C28H29N4O4PS/c1-2-36-28(33)27(31-30-22-18-20-26(21-19-22)38(29,34)35)32-37(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-4,6-10,12-21,30H,2,5,11H2,1H3,(H2,29,34,35)/b31-27+.
What are the key properties of ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate?
ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate has a molecular weight of 548.61 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 143624057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).