ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate

C21H27NO5S2 — CID 26410876

IUPACethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(S(=O)(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C21H27NO5S2/c1-3-26-20(23)21(13-16-27-18-7-5-4-6-8-18)11-14-22(15-12-21)29(24,25)19-10-9-17(2)28-19/h4-10H,3,11-16H2,1-2H3
InChIKeyJVZBQDKDQUYFTH-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.86
Rot. Bonds8

About ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate

ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate (PubChem CID 26410876) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate
PubChem CID26410876
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Nameethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(S(=O)(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C21H27NO5S2/c1-3-26-20(23)21(13-16-27-18-7-5-4-6-8-18)11-14-22(15-12-21)29(24,25)19-10-9-17(2)28-19/h4-10H,3,11-16H2,1-2H3
InChIKeyJVZBQDKDQUYFTH-UHFFFAOYSA-N
XLogP3.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42120534
ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701251
3-amino-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323845
ethyl 4-(2-phenoxyethyl)-1-[(2S)-1-pyridin-3-ylpropan-2-yl]piperidine-4-carboxylate
CID 42516933
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150
ethyl 4-(aminomethyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 70833458
ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42382034
ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701245
ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate
CID 45205081
ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 25299134
ethyl 1-(1-methylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45234907
2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
CID 78980451

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate (CID 26410876) is ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCN(S(=O)(=O)c2ccc(C)s2)CC1.
What is the InChIKey of ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The InChIKey is JVZBQDKDQUYFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-3-26-20(23)21(13-16-27-18-7-5-4-6-8-18)11-14-22(15-12-21)29(24,25)19-10-9-17(2)28-19/h4-10H,3,11-16H2,1-2H3.
What are the key properties of ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate?
ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 26410876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).