ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate

C26H35NO6S — CID 70062115

IUPACethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(OCCC2CCCCN2)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H35NO6S/c1-4-32-25(28)26(2,34(29,30)24-14-12-22(31-3)13-15-24)19-20-8-10-23(11-9-20)33-18-16-21-7-5-6-17-27-21/h8-15,21,27H,4-7,16-19H2,1-3H3
InChIKeyXBKCZDUTYRQSGO-UHFFFAOYSA-N
MW489.63 g/mol
LogP3.94
Rot. Bonds11

About ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate

ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate (PubChem CID 70062115) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate
PubChem CID70062115
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Nameethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(OCCC2CCCCN2)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H35NO6S/c1-4-32-25(28)26(2,34(29,30)24-14-12-22(31-3)13-15-24)19-20-8-10-23(11-9-20)33-18-16-21-7-5-6-17-27-21/h8-15,21,27H,4-7,16-19H2,1-3H3
InChIKeyXBKCZDUTYRQSGO-UHFFFAOYSA-N
XLogP3.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid
CID 70061143
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
(2R)-2-[2-(4-ethoxyphenoxy)ethyl]piperidine
CID 28749865
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
4-methoxy-N-(4-methoxyphenyl)-N-[4-(2-piperidin-2-ylethoxy)phenyl]benzamide
CID 69172491
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
1-[4-[2-[(2R)-piperidin-2-yl]ethoxy]phenyl]ethanone
CID 86320597
2-[2-[(4-methoxyphenyl)methoxy]ethyl]piperidine
CID 56830572
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
CID 86321634
2-methyl-4-(2-piperidin-2-ylethoxy)benzamide
CID 81276506
N-[(4-methoxyphenyl)methyl]-N-methyl-3-piperidin-2-ylpropanamide
CID 62211595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate (CID 70062115) is ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate is CCOC(=O)C(C)(Cc1ccc(OCCC2CCCCN2)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate?
The InChIKey is XBKCZDUTYRQSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-4-32-25(28)26(2,34(29,30)24-14-12-22(31-3)13-15-24)19-20-8-10-23(11-9-20)33-18-16-21-7-5-6-17-27-21/h8-15,21,27H,4-7,16-19H2,1-3H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate?
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate has a molecular weight of 489.63 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate is sourced from PubChem (CID 70062115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).