ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate

C23H29NO5S — CID 70133731

IUPACethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CC(S(=O)(=O)c2ccc(OC)cc2)CCN1CCc1ccccc1
InChIInChI=1S/C23H29NO5S/c1-3-29-23(25)22-17-21(30(26,27)20-11-9-19(28-2)10-12-20)14-16-24(22)15-13-18-7-5-4-6-8-18/h4-12,21-22H,3,13-17H2,1-2H3
InChIKeyAUNGDAVYZFKVGU-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.11
Rot. Bonds8

About ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate

ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate (PubChem CID 70133731) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate
PubChem CID70133731
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Nameethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CC(S(=O)(=O)c2ccc(OC)cc2)CCN1CCc1ccccc1
InChIInChI=1S/C23H29NO5S/c1-3-29-23(25)22-17-21(30(26,27)20-11-9-19(28-2)10-12-20)14-16-24(22)15-13-18-7-5-4-6-8-18/h4-12,21-22H,3,13-17H2,1-2H3
InChIKeyAUNGDAVYZFKVGU-UHFFFAOYSA-N
XLogP3.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-butoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-2-carboxylate
CID 70114463
ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 70114638
hydroxylamine;1-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 70097581
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-2-carboxylic acid
CID 54511086
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
4-(4-methoxyphenyl)sulfonyl-1-[(4-pyridin-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 70126130
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-(4-propylphenyl)methanone
CID 90591711
3-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)azetidine
CID 72718921
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90591701
1-hydroxy-4-(4-methoxyphenyl)sulfonylpiperidine
CID 122445486
1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835
(2S)-1-(2-phenylethyl)azetidine-2-carboxylic acid
CID 20637841

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate (CID 70133731) is ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate is CCOC(=O)C1CC(S(=O)(=O)c2ccc(OC)cc2)CCN1CCc1ccccc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate?
The InChIKey is AUNGDAVYZFKVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-3-29-23(25)22-17-21(30(26,27)20-11-9-19(28-2)10-12-20)14-16-24(22)15-13-18-7-5-4-6-8-18/h4-12,21-22H,3,13-17H2,1-2H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate?
ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethyl)piperidine-2-carboxylate is sourced from PubChem (CID 70133731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).