4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid

C18H25NO7S — CID 120543312

IUPAC4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H25NO7S/c1-27(23,24)15-6-4-14(5-7-15)26-10-2-3-16(20)19-13-18(17(21)22)8-11-25-12-9-18/h4-7H,2-3,8-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyQUEDREQXABINJY-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.25
Rot. Bonds9

About 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid

4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120543312) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120543312
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H25NO7S/c1-27(23,24)15-6-4-14(5-7-15)26-10-2-3-16(20)19-13-18(17(21)22)8-11-25-12-9-18/h4-7H,2-3,8-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyQUEDREQXABINJY-UHFFFAOYSA-N
XLogP1.25
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120541660
1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449683
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
1-[[4-(4-fluorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544218
4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
CID 120931515
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
CID 119165399
4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543391
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid (CID 120543312) is 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid is CS(=O)(=O)c1ccc(OCCCC(=O)NCC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is QUEDREQXABINJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-27(23,24)15-6-4-14(5-7-15)26-10-2-3-16(20)19-13-18(17(21)22)8-11-25-12-9-18/h4-7H,2-3,8-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid?
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).