4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid

C25H33NO6S — CID 54511086

IUPAC4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)C2CCN(CCCOc3ccccc3)C(C(=O)O)C2)cc1
InChIInChI=1S/C25H33NO6S/c1-2-3-17-31-21-10-12-22(13-11-21)33(29,30)23-14-16-26(24(19-23)25(27)28)15-7-18-32-20-8-5-4-6-9-20/h4-6,8-13,23-24H,2-3,7,14-19H2,1H3,(H,27,28)
InChIKeyYJDZLZVILDPHJB-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.03
Rot. Bonds12

About 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid

4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid (PubChem CID 54511086) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid
PubChem CID54511086
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)C2CCN(CCCOc3ccccc3)C(C(=O)O)C2)cc1
InChIInChI=1S/C25H33NO6S/c1-2-3-17-31-21-10-12-22(13-11-21)33(29,30)23-14-16-26(24(19-23)25(27)28)15-7-18-32-20-8-5-4-6-9-20/h4-6,8-13,23-24H,2-3,7,14-19H2,1H3,(H,27,28)
InChIKeyYJDZLZVILDPHJB-UHFFFAOYSA-N
XLogP4.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate
CID 70114463
ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 70114638
4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine
CID 70132928
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate
CID 70133731
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
CID 64563566
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 82183436
1-[3-(4-carbamoylphenoxy)propyl]piperidine-2-carboxylic acid
CID 122562043

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid (CID 54511086) is 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid is CCCCOc1ccc(S(=O)(=O)C2CCN(CCCOc3ccccc3)C(C(=O)O)C2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid?
The InChIKey is YJDZLZVILDPHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-2-3-17-31-21-10-12-22(13-11-21)33(29,30)23-14-16-26(24(19-23)25(27)28)15-7-18-32-20-8-5-4-6-9-20/h4-6,8-13,23-24H,2-3,7,14-19H2,1H3,(H,27,28).
What are the key properties of 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid?
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid has a molecular weight of 475.61 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 54511086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).