4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid

C15H21NO6S — CID 119170534

IUPAC4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C15H21NO6S/c1-23(20,21)13-8-6-12(7-9-13)22-11-3-4-14(17)16-10-2-5-15(18)19/h6-9H,2-5,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyYERNTAJHDPJSBR-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.23
Rot. Bonds10

About 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid

4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid (PubChem CID 119170534) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
PubChem CID119170534
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C15H21NO6S/c1-23(20,21)13-8-6-12(7-9-13)22-11-3-4-14(17)16-10-2-5-15(18)19/h6-9H,2-5,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyYERNTAJHDPJSBR-UHFFFAOYSA-N
XLogP1.23
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
N-[2-(4-aminophenyl)ethyl]-5-(4-methylsulfonylphenoxy)pentanamide
CID 119548220
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120543312
N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
CID 21150343
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide
CID 119549392
4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119514677

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid?
The IUPAC name of 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid (CID 119170534) is 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid is CS(=O)(=O)c1ccc(OCCCC(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid?
The InChIKey is YERNTAJHDPJSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-23(20,21)13-8-6-12(7-9-13)22-11-3-4-14(17)16-10-2-5-15(18)19/h6-9H,2-5,10-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid?
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 119170534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).