methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen

C22H29NO8S — CID 160988818

IUPACmethane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen
SMILESC.COC(C(=O)OC(CC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O)c1ccccc1.[H][H]
InChIInChI=1S/C21H23NO8S.CH4.H2/c1-14(23)17(30-21(25)20(28-2)15-9-5-4-6-10-15)13-19(24)22-16-11-7-8-12-18(16)31(26,27)29-3;;/h4-12,17,20H,13H2,1-3H3,(H,22,24);1H4;1H
InChIKeyTUIQOWKQBVSERU-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.12
Rot. Bonds10

About methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen

methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen (PubChem CID 160988818) has the molecular formula C22H29NO8S and a molecular weight of 467.54 g/mol. Its IUPAC name is methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen.

Molecular Properties

Compound Namemethane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen
PubChem CID160988818
Molecular FormulaC22H29NO8S
Molecular Weight467.54 g/mol
Exact Mass467.16
IUPAC Namemethane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen
SMILESC.COC(C(=O)OC(CC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O)c1ccccc1.[H][H]
InChIInChI=1S/C21H23NO8S.CH4.H2/c1-14(23)17(30-21(25)20(28-2)15-9-5-4-6-10-15)13-19(24)22-16-11-7-8-12-18(16)31(26,27)29-3;;/h4-12,17,20H,13H2,1-3H3,(H,22,24);1H4;1H
InChIKeyTUIQOWKQBVSERU-UHFFFAOYSA-N
XLogP3.12
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
CID 58749996
methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159437706
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459
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
2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
CID 58838665
methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 157141421
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159216229
2-amino-N-[2-(2-methylsulfonylanilino)-2-oxoethyl]acetamide
CID 60849783

Frequently Asked Questions

What is the IUPAC name of methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen?
The IUPAC name of methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen (CID 160988818) is methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen.
What is the SMILES notation for methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen?
The canonical SMILES for methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen is C.COC(C(=O)OC(CC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O)c1ccccc1.[H][H].
What is the InChIKey of methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen?
The InChIKey is TUIQOWKQBVSERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8S.CH4.H2/c1-14(23)17(30-21(25)20(28-2)15-9-5-4-6-10-15)13-19(24)22-16-11-7-8-12-18(16)31(26,27)29-3;;/h4-12,17,20H,13H2,1-3H3,(H,22,24);1H4;1H.
What are the key properties of methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen?
methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen has a molecular weight of 467.54 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen is sourced from PubChem (CID 160988818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).