ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate

C26H35NO6S — CID 70114463

IUPACethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2CCN(CCOc3ccccc3)C(C(=O)OCC)C2)cc1
InChIInChI=1S/C26H35NO6S/c1-3-5-18-32-22-11-13-23(14-12-22)34(29,30)24-15-16-27(25(20-24)26(28)31-4-2)17-19-33-21-9-7-6-8-10-21/h6-14,24-25H,3-5,15-20H2,1-2H3
InChIKeyZHPSAPFHVKEGQA-UHFFFAOYSA-N
MW489.63 g/mol
LogP4.11
Rot. Bonds12

About ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate

ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate (PubChem CID 70114463) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate
PubChem CID70114463
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2CCN(CCOc3ccccc3)C(C(=O)OCC)C2)cc1
InChIInChI=1S/C26H35NO6S/c1-3-5-18-32-22-11-13-23(14-12-22)34(29,30)24-15-16-27(25(20-24)26(28)31-4-2)17-19-33-21-9-7-6-8-10-21/h6-14,24-25H,3-5,15-20H2,1-2H3
InChIKeyZHPSAPFHVKEGQA-UHFFFAOYSA-N
XLogP4.11
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid
CID 54511086
ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 70114638
ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate
CID 70133731
4-(4-butoxyphenyl)sulfonyl-2-[iodo(phenyl)methyl]piperidine-1-carboxylic acid;hydroxylamine
CID 70132928
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
ethyl 1-[2-(2-methylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 62028747
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
acetic acid;butoxybenzene
CID 162338086
4-(4-methoxyphenyl)sulfonyl-1-[(4-pyridin-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 70126130
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate
CID 3781689

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate (CID 70114463) is ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate is CCCCOc1ccc(S(=O)(=O)C2CCN(CCOc3ccccc3)C(C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate?
The InChIKey is ZHPSAPFHVKEGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-3-5-18-32-22-11-13-23(14-12-22)34(29,30)24-15-16-27(25(20-24)26(28)31-4-2)17-19-33-21-9-7-6-8-10-21/h6-14,24-25H,3-5,15-20H2,1-2H3.
What are the key properties of ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate?
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate has a molecular weight of 489.63 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate is sourced from PubChem (CID 70114463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).