ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate

C27H30NO10PS — CID 12791059

IUPACethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1ccc(OC)cc1)Oc1ccc(OC)cc1)C(=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H30NO10PS/c1-4-36-26(29)18-28(27(30)40(32,33)19-21-8-6-5-7-9-21)20-39(31,37-24-14-10-22(34-2)11-15-24)38-25-16-12-23(35-3)13-17-25/h5-17H,4,18-20H2,1-3H3
InChIKeyUTWAULMYTWDCPX-UHFFFAOYSA-N
MW591.58 g/mol
LogP4.91
Rot. Bonds13

About ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate

ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate (PubChem CID 12791059) has the molecular formula C27H30NO10PS and a molecular weight of 591.58 g/mol. Its IUPAC name is ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
PubChem CID12791059
Molecular FormulaC27H30NO10PS
Molecular Weight591.58 g/mol
Exact Mass591.13
IUPAC Nameethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1ccc(OC)cc1)Oc1ccc(OC)cc1)C(=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H30NO10PS/c1-4-36-26(29)18-28(27(30)40(32,33)19-21-8-6-5-7-9-21)20-39(31,37-24-14-10-22(34-2)11-15-24)38-25-16-12-23(35-3)13-17-25/h5-17H,4,18-20H2,1-3H3
InChIKeyUTWAULMYTWDCPX-UHFFFAOYSA-N
XLogP4.91
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate 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-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate
CID 12791058
ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791029
ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791031
ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate
CID 12791036
ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
CID 12791037
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
ethyl 2-[ethyl-[3-(4-methoxyphenyl)propanoyl]amino]acetate
CID 61022615
1-[benzyl(ethoxy)phosphoryl]oxy-4-methoxybenzene
CID 137470189
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
ethyl 2-[benzylsulfonyl(propan-2-yl)amino]acetate
CID 14879144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate (CID 12791059) is ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate is CCOC(=O)CN(CP(=O)(Oc1ccc(OC)cc1)Oc1ccc(OC)cc1)C(=O)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate?
The InChIKey is UTWAULMYTWDCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NO10PS/c1-4-36-26(29)18-28(27(30)40(32,33)19-21-8-6-5-7-9-21)20-39(31,37-24-14-10-22(34-2)11-15-24)38-25-16-12-23(35-3)13-17-25/h5-17H,4,18-20H2,1-3H3.
What are the key properties of ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate?
ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate has a molecular weight of 591.58 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate is sourced from PubChem (CID 12791059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).