diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate

C17H26NO9PS — CID 54763274

IUPACdiethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C(=O)OCC)P(=O)(OC)OC
InChIInChI=1S/C17H26NO9PS/c1-6-26-16(19)14(15(17(20)27-7-2)28(21,24-4)25-5)18-29(22,23)13-10-8-12(3)9-11-13/h8-11,14-15,18H,6-7H2,1-5H3
InChIKeyOPCNFFRLBCWESD-UHFFFAOYSA-N
MW451.43 g/mol
LogP1.62
Rot. Bonds11

About diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate

diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate (PubChem CID 54763274) has the molecular formula C17H26NO9PS and a molecular weight of 451.43 g/mol. Its IUPAC name is diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate
PubChem CID54763274
Molecular FormulaC17H26NO9PS
Molecular Weight451.43 g/mol
Exact Mass451.11
IUPAC Namediethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C(=O)OCC)P(=O)(OC)OC
InChIInChI=1S/C17H26NO9PS/c1-6-26-16(19)14(15(17(20)27-7-2)28(21,24-4)25-5)18-29(22,23)13-10-8-12(3)9-11-13/h8-11,14-15,18H,6-7H2,1-5H3
InChIKeyOPCNFFRLBCWESD-UHFFFAOYSA-N
XLogP1.62
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677
N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 101353551
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884

Frequently Asked Questions

What is the IUPAC name of diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate?
The IUPAC name of diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate (CID 54763274) is diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate.
What is the SMILES notation for diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate?
The canonical SMILES for diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C(=O)OCC)P(=O)(OC)OC.
What is the InChIKey of diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate?
The InChIKey is OPCNFFRLBCWESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO9PS/c1-6-26-16(19)14(15(17(20)27-7-2)28(21,24-4)25-5)18-29(22,23)13-10-8-12(3)9-11-13/h8-11,14-15,18H,6-7H2,1-5H3.
What are the key properties of diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate?
diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate has a molecular weight of 451.43 g/mol, XLogP of 1.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate is sourced from PubChem (CID 54763274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).