4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid

C19H21NO6S — CID 119165399

IUPAC4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO6S/c1-27(24,25)17-10-8-16(9-11-17)26-12-2-3-18(21)20-13-14-4-6-15(7-5-14)19(22)23/h4-11H,2-3,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyAFZVSQOHIDERGD-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.26
Rot. Bonds9

About 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid

4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid (PubChem CID 119165399) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
PubChem CID119165399
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO6S/c1-27(24,25)17-10-8-16(9-11-17)26-12-2-3-18(21)20-13-14-4-6-15(7-5-14)19(22)23/h4-11H,2-3,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyAFZVSQOHIDERGD-UHFFFAOYSA-N
XLogP2.26
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
4-(4-acetylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2677349
N-[(4-methylsulfonylphenyl)methyl]-2-phenoxyacetamide
CID 110784498
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate
CID 38016515
4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45426481
3-(4-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784513
4-[(4-phenoxybutanoylamino)methyl]benzamide
CID 51152240
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid (CID 119165399) is 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid is CS(=O)(=O)c1ccc(OCCCC(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid?
The InChIKey is AFZVSQOHIDERGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-27(24,25)17-10-8-16(9-11-17)26-12-2-3-18(21)20-13-14-4-6-15(7-5-14)19(22)23/h4-11H,2-3,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid?
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.26, 9 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]methyl]benzoic acid is sourced from PubChem (CID 119165399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).