4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid

C17H26N2O3S — CID 141164995

IUPAC4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid
SMILESCS(=O)c1ccc(NCCCCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-23(22)16-7-5-15(6-8-16)18-11-3-2-4-14-9-12-19(13-10-14)17(20)21/h5-8,14,18H,2-4,9-13H2,1H3,(H,20,21)
InChIKeyQVJURHAOHBXECV-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.40
Rot. Bonds7

About 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid

4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid (PubChem CID 141164995) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid
PubChem CID141164995
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid
SMILESCS(=O)c1ccc(NCCCCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-23(22)16-7-5-15(6-8-16)18-11-3-2-4-14-9-12-19(13-10-14)17(20)21/h5-8,14,18H,2-4,9-13H2,1H3,(H,20,21)
InChIKeyQVJURHAOHBXECV-UHFFFAOYSA-N
XLogP3.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid
CID 68711509
4-[3-(methylamino)propyl]piperidine-1-carboxylic acid
CID 154017805
molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate
CID 143388183
tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 159337359
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
[4-(propylamino)phenyl]-(4-propylpiperidin-1-yl)methanone
CID 62205102
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
CID 141217664
4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid
CID 151085565
N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline
CID 97236643
4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
CID 154017798

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid (CID 141164995) is 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid is CS(=O)c1ccc(NCCCCC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid?
The InChIKey is QVJURHAOHBXECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-23(22)16-7-5-15(6-8-16)18-11-3-2-4-14-9-12-19(13-10-14)17(20)21/h5-8,14,18H,2-4,9-13H2,1H3,(H,20,21).
What are the key properties of 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid?
4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141164995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).