2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid

C18H25NO8S — CID 58838665

IUPAC2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
SMILESCOC(C)C(=O)OCCCC(CC(=O)Nc1ccccc1S(=O)(=O)O)C(C)=O
InChIInChI=1S/C18H25NO8S/c1-12(20)14(7-6-10-27-18(22)13(2)26-3)11-17(21)19-15-8-4-5-9-16(15)28(23,24)25/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3,(H,19,21)(H,23,24,25)
InChIKeyCHQMEUCFTONMGB-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.83
Rot. Bonds11

About 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid

2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid (PubChem CID 58838665) has the molecular formula C18H25NO8S and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
PubChem CID58838665
Molecular FormulaC18H25NO8S
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC Name2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
SMILESCOC(C)C(=O)OCCCC(CC(=O)Nc1ccccc1S(=O)(=O)O)C(C)=O
InChIInChI=1S/C18H25NO8S/c1-12(20)14(7-6-10-27-18(22)13(2)26-3)11-17(21)19-15-8-4-5-9-16(15)28(23,24)25/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3,(H,19,21)(H,23,24,25)
InChIKeyCHQMEUCFTONMGB-UHFFFAOYSA-N
XLogP1.83
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159216229
methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 157141421
methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159437706
[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
CID 58749996
4-amino-3-methoxy-N-[2-(methylsulfamoyl)phenyl]butanamide
CID 103154438
[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
CID 159295732
2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid
CID 89221736
3-acetyl-6-(2-methoxy-2-phenylacetyl)oxyhexanoic acid
CID 59857929
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459
2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride
CID 158882060
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
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid?
The IUPAC name of 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid (CID 58838665) is 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid is COC(C)C(=O)OCCCC(CC(=O)Nc1ccccc1S(=O)(=O)O)C(C)=O.
What is the InChIKey of 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid?
The InChIKey is CHQMEUCFTONMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO8S/c1-12(20)14(7-6-10-27-18(22)13(2)26-3)11-17(21)19-15-8-4-5-9-16(15)28(23,24)25/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3,(H,19,21)(H,23,24,25).
What are the key properties of 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid?
2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid has a molecular weight of 415.46 g/mol, XLogP of 1.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 58838665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).