methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate

C20H25N3O8S — CID 156838471

IUPACmethyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate
SMILESCCOc1nc(C(CS(C)(=O)=O)NCc2cccc([N+](=O)[O-])c2C(=O)OC)ccc1OC
InChIInChI=1S/C20H25N3O8S/c1-5-31-19-17(29-2)10-9-14(22-19)15(12-32(4,27)28)21-11-13-7-6-8-16(23(25)26)18(13)20(24)30-3/h6-10,15,21H,5,11-12H2,1-4H3
InChIKeyXTDFQUOOODMPJG-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.06
Rot. Bonds11

About methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate

methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate (PubChem CID 156838471) has the molecular formula C20H25N3O8S and a molecular weight of 467.50 g/mol. Its IUPAC name is methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate
PubChem CID156838471
Molecular FormulaC20H25N3O8S
Molecular Weight467.50 g/mol
Exact Mass467.14
IUPAC Namemethyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate
SMILESCCOc1nc(C(CS(C)(=O)=O)NCc2cccc([N+](=O)[O-])c2C(=O)OC)ccc1OC
InChIInChI=1S/C20H25N3O8S/c1-5-31-19-17(29-2)10-9-14(22-19)15(12-32(4,27)28)21-11-13-7-6-8-16(23(25)26)18(13)20(24)30-3/h6-10,15,21H,5,11-12H2,1-4H3
InChIKeyXTDFQUOOODMPJG-UHFFFAOYSA-N
XLogP2.06
TPSA146.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate with MolForge

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Related Compounds

methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate
CID 169386668
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate
CID 101043021
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 146403090
N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide
CID 146403193
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330
N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide
CID 146403122
N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide
CID 165041296
2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
CID 103253578
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate?
The IUPAC name of methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate (CID 156838471) is methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate.
What is the SMILES notation for methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate?
The canonical SMILES for methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate is CCOc1nc(C(CS(C)(=O)=O)NCc2cccc([N+](=O)[O-])c2C(=O)OC)ccc1OC.
What is the InChIKey of methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate?
The InChIKey is XTDFQUOOODMPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O8S/c1-5-31-19-17(29-2)10-9-14(22-19)15(12-32(4,27)28)21-11-13-7-6-8-16(23(25)26)18(13)20(24)30-3/h6-10,15,21H,5,11-12H2,1-4H3.
What are the key properties of methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate?
methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate has a molecular weight of 467.50 g/mol, XLogP of 2.06, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]amino]methyl]-6-nitrobenzoate is sourced from PubChem (CID 156838471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).