diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate

C32H33N2O6PS — CID 102408278

IUPACdiethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOC(=O)C(C(NNS(=O)(=O)c1ccccc1)C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33N2O6PS/c1-3-39-31(35)29(33-34-42(37,38)28-23-15-8-16-24-28)30(32(36)40-4-2)41(25-17-9-5-10-18-25,26-19-11-6-12-20-26)27-21-13-7-14-22-27/h5-24,29,33-34H,3-4H2,1-2H3
InChIKeyJPKMZSYKRBYITE-UHFFFAOYSA-N
MW604.67 g/mol
LogP3.13
Rot. Bonds12

About diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate

diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 102408278) has the molecular formula C32H33N2O6PS and a molecular weight of 604.67 g/mol. Its IUPAC name is diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID102408278
Molecular FormulaC32H33N2O6PS
Molecular Weight604.67 g/mol
Exact Mass604.18
IUPAC Namediethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOC(=O)C(C(NNS(=O)(=O)c1ccccc1)C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33N2O6PS/c1-3-39-31(35)29(33-34-42(37,38)28-23-15-8-16-24-28)30(32(36)40-4-2)41(25-17-9-5-10-18-25,26-19-11-6-12-20-26)27-21-13-7-14-22-27/h5-24,29,33-34H,3-4H2,1-2H3
InChIKeyJPKMZSYKRBYITE-UHFFFAOYSA-N
XLogP3.13
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.67
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
CID 103308934
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11016585
ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 15471571
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 134999081
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
CID 11279844
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819
ethyl 2-diphenylphosphorylbutanoate
CID 3289808
ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
CID 101155557

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 102408278) is diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate is CCOC(=O)C(C(NNS(=O)(=O)c1ccccc1)C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is JPKMZSYKRBYITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2O6PS/c1-3-39-31(35)29(33-34-42(37,38)28-23-15-8-16-24-28)30(32(36)40-4-2)41(25-17-9-5-10-18-25,26-19-11-6-12-20-26)27-21-13-7-14-22-27/h5-24,29,33-34H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 604.67 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 102408278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).