ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate

C28H27N4O4PS — CID 91348217

IUPACethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate
SMILESCCOC(=O)C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H27N4O4PS/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/h3-21,27H,2H2,1H3,(H2,29,34,35)/b31-30+
InChIKeyHEWPZIZQIUEFOI-NVQSTNCTSA-N
MW546.59 g/mol
LogP4.48
Rot. Bonds9

About ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate

ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate (PubChem CID 91348217) has the molecular formula C28H27N4O4PS and a molecular weight of 546.59 g/mol. Its IUPAC name is ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate
PubChem CID91348217
Molecular FormulaC28H27N4O4PS
Molecular Weight546.59 g/mol
Exact Mass546.15
IUPAC Nameethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate
SMILESCCOC(=O)C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H27N4O4PS/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/h3-21,27H,2H2,1H3,(H2,29,34,35)/b31-30+
InChIKeyHEWPZIZQIUEFOI-NVQSTNCTSA-N
XLogP4.48
TPSA123.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate
CID 90698371
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate
CID 170922609
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]propanoate
CID 10643311
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
4-[(4-butoxyphenyl)diazenyl]benzenesulfonamide
CID 3089332
ethyl 2-[ethylsulfanyl(phenyl)phosphoryl]-2-phenyldiazenylacetate
CID 3392640
ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
CID 54357705
ethyl (2E)-2-[[cyclohexa-1,5-dien-1-yl(diphenyl)-λ5-phosphanylidene]amino]-2-[(4-sulfamoylphenyl)hydrazinylidene]acetate
CID 143624057
ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
CID 137004511
4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
CID 71335414
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate?
The IUPAC name of ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate (CID 91348217) is ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate?
The canonical SMILES for ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate is CCOC(=O)C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)/N=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate?
The InChIKey is HEWPZIZQIUEFOI-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H27N4O4PS/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/h3-21,27H,2H2,1H3,(H2,29,34,35)/b31-30+.
What are the key properties of ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate?
ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate has a molecular weight of 546.59 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate is sourced from PubChem (CID 91348217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).