ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate

C25H24Cl2NO6PS — CID 12791036

IUPACethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)C(=O)SCc1ccccc1
InChIInChI=1S/C25H24Cl2NO6PS/c1-2-32-24(29)16-28(25(30)36-17-19-6-4-3-5-7-19)18-35(31,33-22-12-8-20(26)9-13-22)34-23-14-10-21(27)11-15-23/h3-15H,2,16-18H2,1H3
InChIKeyDKRUURLVJRNDNJ-UHFFFAOYSA-N
MW568.42 g/mol
LogP7.52
Rot. Bonds11

About ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate

ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate (PubChem CID 12791036) has the molecular formula C25H24Cl2NO6PS and a molecular weight of 568.42 g/mol. Its IUPAC name is ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate
PubChem CID12791036
Molecular FormulaC25H24Cl2NO6PS
Molecular Weight568.42 g/mol
Exact Mass567.04
IUPAC Nameethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)C(=O)SCc1ccccc1
InChIInChI=1S/C25H24Cl2NO6PS/c1-2-32-24(29)16-28(25(30)36-17-19-6-4-3-5-7-19)18-35(31,33-22-12-8-20(26)9-13-22)34-23-14-10-21(27)11-15-23/h3-15H,2,16-18H2,1H3
InChIKeyDKRUURLVJRNDNJ-UHFFFAOYSA-N
XLogP7.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.42
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791029
ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
CID 12791037
ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791031
ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
CID 12791059
ethyl 2-(4-chloro-N-(2-phenylacetyl)anilino)acetate
CID 14856955
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate
CID 12791058
ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate
CID 13309586
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate
CID 86589889
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
ethyl 2-[benzyl(3-ethoxypropanoyl)amino]acetate
CID 78925570

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate (CID 12791036) is ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate is CCOC(=O)CN(CP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)C(=O)SCc1ccccc1.
What is the InChIKey of ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate?
The InChIKey is DKRUURLVJRNDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2NO6PS/c1-2-32-24(29)16-28(25(30)36-17-19-6-4-3-5-7-19)18-35(31,33-22-12-8-20(26)9-13-22)34-23-14-10-21(27)11-15-23/h3-15H,2,16-18H2,1H3.
What are the key properties of ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate?
ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate has a molecular weight of 568.42 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate is sourced from PubChem (CID 12791036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).