2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate

C21H25NO5S — CID 42981551

IUPAC2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(CCOC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H25NO5S/c1-26-18-11-9-17(10-12-18)13-16-27-21(23)19-7-3-4-8-20(19)28(24,25)22-14-5-2-6-15-22/h3-4,7-12H,2,5-6,13-16H2,1H3
InChIKeySBHXKQWMRCRYLG-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.27
Rot. Bonds7

About 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate

2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate (PubChem CID 42981551) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate
PubChem CID42981551
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(CCOC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H25NO5S/c1-26-18-11-9-17(10-12-18)13-16-27-21(23)19-7-3-4-8-20(19)28(24,25)22-14-5-2-6-15-22/h3-4,7-12H,2,5-6,13-16H2,1H3
InChIKeySBHXKQWMRCRYLG-UHFFFAOYSA-N
XLogP3.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824866
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667
(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806929
2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 1124170
2-(4-methoxyphenyl)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2662285
[2-(3-methylbutylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 42470089
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806906
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 2609049
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
[2-(cyclopropylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806939
[2-(4-fluorophenyl)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806934

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate (CID 42981551) is 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate is COc1ccc(CCOC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate?
The InChIKey is SBHXKQWMRCRYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-26-18-11-9-17(10-12-18)13-16-27-21(23)19-7-3-4-8-20(19)28(24,25)22-14-5-2-6-15-22/h3-4,7-12H,2,5-6,13-16H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate?
2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate has a molecular weight of 403.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42981551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).