[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen

C20H31NO8S — CID 159295732

IUPAC[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
SMILESCOC(C)C(=O)OC(CCCCCC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O.[H][H]
InChIInChI=1S/C20H29NO8S.H2/c1-14(22)17(29-20(24)15(2)27-3)11-6-5-7-13-19(23)21-16-10-8-9-12-18(16)30(25,26)28-4;/h8-10,12,15,17H,5-7,11,13H2,1-4H3,(H,21,23);1H
InChIKeyLARRSWCZRATKBD-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.69
Rot. Bonds13

About [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen

[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen (PubChem CID 159295732) has the molecular formula C20H31NO8S and a molecular weight of 445.53 g/mol. Its IUPAC name is [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen.

Molecular Properties

Compound Name[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
PubChem CID159295732
Molecular FormulaC20H31NO8S
Molecular Weight445.53 g/mol
Exact Mass445.18
IUPAC Name[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
SMILESCOC(C)C(=O)OC(CCCCCC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O.[H][H]
InChIInChI=1S/C20H29NO8S.H2/c1-14(22)17(29-20(24)15(2)27-3)11-6-5-7-13-19(23)21-16-10-8-9-12-18(16)30(25,26)28-4;/h8-10,12,15,17H,5-7,11,13H2,1-4H3,(H,21,23);1H
InChIKeyLARRSWCZRATKBD-UHFFFAOYSA-N
XLogP2.69
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159437706
methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen
CID 160988818
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
2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid
CID 89185610
methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 157141421
2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
CID 58838665
5-hydroxy-N-(2-methylsulfonylphenyl)pentanamide
CID 79199090
5-[2-(methylsulfamoyl)anilino]-5-oxopentanoic acid
CID 60940929
methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159216229
N-[2-(ethylsulfamoyl)phenyl]-5-hydroxypentanamide
CID 79198757
methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen
CID 160669791

Frequently Asked Questions

What is the IUPAC name of [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen?
The IUPAC name of [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen (CID 159295732) is [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen.
What is the SMILES notation for [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen?
The canonical SMILES for [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen is COC(C)C(=O)OC(CCCCCC(=O)Nc1ccccc1S(=O)(=O)OC)C(C)=O.[H][H].
What is the InChIKey of [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen?
The InChIKey is LARRSWCZRATKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO8S.H2/c1-14(22)17(29-20(24)15(2)27-3)11-6-5-7-13-19(23)21-16-10-8-9-12-18(16)30(25,26)28-4;/h8-10,12,15,17H,5-7,11,13H2,1-4H3,(H,21,23);1H.
What are the key properties of [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen?
[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen has a molecular weight of 445.53 g/mol, XLogP of 2.69, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen is sourced from PubChem (CID 159295732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).