ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate

C26H35NO6S — CID 70083021

IUPACethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)c2ccc(CN3CCC(C(=O)OCC)CC3)cc2OC)cc1
InChIInChI=1S/C26H35NO6S/c1-4-6-17-33-22-8-10-23(11-9-22)34(29,30)25-12-7-20(18-24(25)31-3)19-27-15-13-21(14-16-27)26(28)32-5-2/h7-12,18,21H,4-6,13-17,19H2,1-3H3
InChIKeyOHZIADXUZGKQAP-UHFFFAOYSA-N
MW489.63 g/mol
LogP4.48
Rot. Bonds11

About ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate (PubChem CID 70083021) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate
PubChem CID70083021
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Nameethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)c2ccc(CN3CCC(C(=O)OCC)CC3)cc2OC)cc1
InChIInChI=1S/C26H35NO6S/c1-4-6-17-33-22-8-10-23(11-9-22)34(29,30)25-12-7-20(18-24(25)31-3)19-27-15-13-21(14-16-27)26(28)32-5-2/h7-12,18,21H,4-6,13-17,19H2,1-3H3
InChIKeyOHZIADXUZGKQAP-UHFFFAOYSA-N
XLogP4.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.48
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

1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 159731859
2-(4-methoxyphenyl)ethyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42979943
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
[1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone
CID 70344081
ethyl 1-[[6-(5-methyl-2-propan-2-ylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 77466388
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate (CID 70083021) is ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate is CCCCOc1ccc(S(=O)(=O)c2ccc(CN3CCC(C(=O)OCC)CC3)cc2OC)cc1.
What is the InChIKey of ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate?
The InChIKey is OHZIADXUZGKQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-4-6-17-33-22-8-10-23(11-9-22)34(29,30)25-12-7-20(18-24(25)31-3)19-27-15-13-21(14-16-27)26(28)32-5-2/h7-12,18,21H,4-6,13-17,19H2,1-3H3.
What are the key properties of ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate has a molecular weight of 489.63 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 70083021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).