ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate

C31H37NO6S — CID 70114638

IUPACethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2CCN(Cc3cccc(Oc4ccccc4)c3)C(C(=O)OCC)C2)cc1
InChIInChI=1S/C31H37NO6S/c1-3-5-20-37-25-14-16-28(17-15-25)39(34,35)29-18-19-32(30(22-29)31(33)36-4-2)23-24-10-9-13-27(21-24)38-26-11-7-6-8-12-26/h6-17,21,29-30H,3-5,18-20,22-23H2,1-2H3
InChIKeyFQICHERCCKIEBO-UHFFFAOYSA-N
MW551.71 g/mol
LogP6.03
Rot. Bonds12

About ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate

ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate (PubChem CID 70114638) has the molecular formula C31H37NO6S and a molecular weight of 551.71 g/mol. Its IUPAC name is ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
PubChem CID70114638
Molecular FormulaC31H37NO6S
Molecular Weight551.71 g/mol
Exact Mass551.23
IUPAC Nameethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)C2CCN(Cc3cccc(Oc4ccccc4)c3)C(C(=O)OCC)C2)cc1
InChIInChI=1S/C31H37NO6S/c1-3-5-20-37-25-14-16-28(17-15-25)39(34,35)29-18-19-32(30(22-29)31(33)36-4-2)23-24-10-9-13-27(21-24)38-26-11-7-6-8-12-26/h6-17,21,29-30H,3-5,18-20,22-23H2,1-2H3
InChIKeyFQICHERCCKIEBO-UHFFFAOYSA-N
XLogP6.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.03
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

ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate
CID 70114463
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid
CID 54511086
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 2838010
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
4-(4-methoxyphenyl)sulfonyl-1-[(4-pyridin-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 70126130
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
CID 125490075
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate (CID 70114638) is ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate is CCCCOc1ccc(S(=O)(=O)C2CCN(Cc3cccc(Oc4ccccc4)c3)C(C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate?
The InChIKey is FQICHERCCKIEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S/c1-3-5-20-37-25-14-16-28(17-15-25)39(34,35)29-18-19-32(30(22-29)31(33)36-4-2)23-24-10-9-13-27(21-24)38-26-11-7-6-8-12-26/h6-17,21,29-30H,3-5,18-20,22-23H2,1-2H3.
What are the key properties of ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate?
ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate has a molecular weight of 551.71 g/mol, XLogP of 6.03, 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-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 70114638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).