[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate

C19H27NO8S — CID 58749996

IUPAC[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
SMILESCOC(C)C(=O)OCCC(CC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)OC
InChIInChI=1S/C19H27NO8S/c1-13(21)11-15(9-10-28-19(23)14(2)26-3)12-18(22)20-16-7-5-6-8-17(16)29(24,25)27-4/h5-8,14-15H,9-12H2,1-4H3,(H,20,22)
InChIKeyKKLVWPRNJRTIKK-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.91
Rot. Bonds12

About [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate

[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate (PubChem CID 58749996) has the molecular formula C19H27NO8S and a molecular weight of 429.49 g/mol. Its IUPAC name is [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate.

Molecular Properties

Compound Name[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
PubChem CID58749996
Molecular FormulaC19H27NO8S
Molecular Weight429.49 g/mol
Exact Mass429.15
IUPAC Name[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
SMILESCOC(C)C(=O)OCCC(CC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)OC
InChIInChI=1S/C19H27NO8S/c1-13(21)11-15(9-10-28-19(23)14(2)26-3)12-18(22)20-16-7-5-6-8-17(16)29(24,25)27-4/h5-8,14-15H,9-12H2,1-4H3,(H,20,22)
InChIKeyKKLVWPRNJRTIKK-UHFFFAOYSA-N
XLogP1.91
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate with MolForge

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Related Compounds

methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159216229
2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
CID 58838665
[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
CID 159295732
methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen
CID 162048578
methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 157141421
methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen
CID 160988818
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459
methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159437706
4-amino-3-methoxy-N-[2-(methylsulfamoyl)phenyl]butanamide
CID 103154438
methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen
CID 160669791
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
3-amino-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 60843539

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate?
The IUPAC name of [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate (CID 58749996) is [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate.
What is the SMILES notation for [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate?
The canonical SMILES for [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate is COC(C)C(=O)OCCC(CC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)OC.
What is the InChIKey of [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate?
The InChIKey is KKLVWPRNJRTIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO8S/c1-13(21)11-15(9-10-28-19(23)14(2)26-3)12-18(22)20-16-7-5-6-8-17(16)29(24,25)27-4/h5-8,14-15H,9-12H2,1-4H3,(H,20,22).
What are the key properties of [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate?
[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate has a molecular weight of 429.49 g/mol, XLogP of 1.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate is sourced from PubChem (CID 58749996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).