1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid

C23H28N2O7S — CID 42931170

IUPAC1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C23H28N2O7S/c1-31-19-8-10-20(11-9-19)32-15-3-5-22(26)24-18-6-12-21(13-7-18)33(29,30)25-14-2-4-17(16-25)23(27)28/h6-13,17H,2-5,14-16H2,1H3,(H,24,26)(H,27,28)
InChIKeyGOERLFKGJZPODE-UHFFFAOYSA-N
MW476.55 g/mol
LogP2.98
Rot. Bonds10

About 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid

1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 42931170) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID42931170
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C23H28N2O7S/c1-31-19-8-10-20(11-9-19)32-15-3-5-22(26)24-18-6-12-21(13-7-18)33(29,30)25-14-2-4-17(16-25)23(27)28/h6-13,17H,2-5,14-16H2,1H3,(H,24,26)(H,27,28)
InChIKeyGOERLFKGJZPODE-UHFFFAOYSA-N
XLogP2.98
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
(3S)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 41129511
(3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 41129510
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
3-(4-methoxyphenyl)sulfanyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 43035680
methyl 4-[[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41301922
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(4-propylphenyl)piperidine-3-carboxamide
CID 9225422
3-[(4-methoxyphenyl)sulfonylamino]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 17192773
(3S)-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1456755

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid (CID 42931170) is 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid is COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC(C(=O)O)C3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is GOERLFKGJZPODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-31-19-8-10-20(11-9-19)32-15-3-5-22(26)24-18-6-12-21(13-7-18)33(29,30)25-14-2-4-17(16-25)23(27)28/h6-13,17H,2-5,14-16H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 42931170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).