4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid

C18H26N2O6S — CID 119247130

IUPAC4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C18H26N2O6S/c1-27(24,25)20-11-3-2-5-16(20)18(23)19-13-14-7-9-15(10-8-14)26-12-4-6-17(21)22/h7-10,16H,2-6,11-13H2,1H3,(H,19,23)(H,21,22)
InChIKeyRCYPUEXOKNKANY-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.36
Rot. Bonds9

About 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119247130) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119247130
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C18H26N2O6S/c1-27(24,25)20-11-3-2-5-16(20)18(23)19-13-14-7-9-15(10-8-14)26-12-4-6-17(21)22/h7-10,16H,2-6,11-13H2,1H3,(H,19,23)(H,21,22)
InChIKeyRCYPUEXOKNKANY-UHFFFAOYSA-N
XLogP1.36
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.36
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

(2S)-1-methylsulfonyl-N-(2-phenoxyethyl)piperidine-2-carboxamide
CID 33249875
1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566
2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid
CID 119255649
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 55546062
(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95375103
N-[(4-phenylmethoxyphenyl)methyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55966570
4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid
CID 119247135
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55564355
6-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 43352987
4-[4-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]phenoxy]butanoic acid
CID 119247037
(2R)-N-[2-(3-fluorophenoxy)ethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 35097802
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid (CID 119247130) is 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid is CS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is RCYPUEXOKNKANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-27(24,25)20-11-3-2-5-16(20)18(23)19-13-14-7-9-15(10-8-14)26-12-4-6-17(21)22/h7-10,16H,2-6,11-13H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 398.48 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).