ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate

C25H24N3O12PS — CID 12791058

IUPACethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1cccc([N+](=O)[O-])c1)Oc1cccc([N+](=O)[O-])c1)C(=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H24N3O12PS/c1-2-38-24(29)16-26(25(30)42(36,37)17-19-8-4-3-5-9-19)18-41(35,39-22-12-6-10-20(14-22)27(31)32)40-23-13-7-11-21(15-23)28(33)34/h3-15H,2,16-18H2,1H3
InChIKeyHERQDSZASMXJHQ-UHFFFAOYSA-N
MW621.52 g/mol
LogP4.71
Rot. Bonds13

About ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate

ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate (PubChem CID 12791058) has the molecular formula C25H24N3O12PS and a molecular weight of 621.52 g/mol. Its IUPAC name is ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate
PubChem CID12791058
Molecular FormulaC25H24N3O12PS
Molecular Weight621.52 g/mol
Exact Mass621.08
IUPAC Nameethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1cccc([N+](=O)[O-])c1)Oc1cccc([N+](=O)[O-])c1)C(=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H24N3O12PS/c1-2-38-24(29)16-26(25(30)42(36,37)17-19-8-4-3-5-9-19)18-41(35,39-22-12-6-10-20(14-22)27(31)32)40-23-13-7-11-21(15-23)28(33)34/h3-15H,2,16-18H2,1H3
InChIKeyHERQDSZASMXJHQ-UHFFFAOYSA-N
XLogP4.71
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
CID 12791059
ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
CID 12791037
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate
CID 60611207
ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate
CID 12791036
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
diethyl (3-nitrophenyl) phosphate
CID 521179
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 86632040
2-[ethyl-[(3-nitrophenyl)methylsulfonyl]amino]acetamide
CID 15118174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate (CID 12791058) is ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate is CCOC(=O)CN(CP(=O)(Oc1cccc([N+](=O)[O-])c1)Oc1cccc([N+](=O)[O-])c1)C(=O)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate?
The InChIKey is HERQDSZASMXJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N3O12PS/c1-2-38-24(29)16-26(25(30)42(36,37)17-19-8-4-3-5-9-19)18-41(35,39-22-12-6-10-20(14-22)27(31)32)40-23-13-7-11-21(15-23)28(33)34/h3-15H,2,16-18H2,1H3.
What are the key properties of ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate?
ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate has a molecular weight of 621.52 g/mol, XLogP of 4.71, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate is sourced from PubChem (CID 12791058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).