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

C25H33NO6S — CID 11826871

IUPAC4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C25H33NO6S/c1-2-3-19-31-22-10-12-23(13-11-22)33(29,30)25(24(27)28)14-17-26(18-15-25)16-7-20-32-21-8-5-4-6-9-21/h4-6,8-13H,2-3,7,14-20H2,1H3,(H,27,28)
InChIKeyAIZQGRMSEBXCNI-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.03
Rot. Bonds12

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

4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid (PubChem CID 11826871) 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-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
PubChem CID11826871
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C25H33NO6S/c1-2-3-19-31-22-10-12-23(13-11-22)33(29,30)25(24(27)28)14-17-26(18-15-25)16-7-20-32-21-8-5-4-6-9-21/h4-6,8-13H,2-3,7,14-20H2,1H3,(H,27,28)
InChIKeyAIZQGRMSEBXCNI-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-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042
4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 10994203
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid
CID 18331511
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine
CID 68882366
1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9044143
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid (CID 11826871) is 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid is CCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid?
The InChIKey is AIZQGRMSEBXCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-2-3-19-31-22-10-12-23(13-11-22)33(29,30)25(24(27)28)14-17-26(18-15-25)16-7-20-32-21-8-5-4-6-9-21/h4-6,8-13H,2-3,7,14-20H2,1H3,(H,27,28).
What are the key properties of 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid?
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-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-4-carboxylic acid is sourced from PubChem (CID 11826871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).