2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C22H27NO5S — CID 7824866

IUPAC2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(CCOC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H27NO5S/c1-17-6-9-19(16-21(17)29(25,26)23-13-4-3-5-14-23)22(24)28-15-12-18-7-10-20(27-2)11-8-18/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyBWJCLIKEZGTRPE-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.58
Rot. Bonds7

About 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 7824866) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID7824866
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(CCOC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H27NO5S/c1-17-6-9-19(16-21(17)29(25,26)23-13-4-3-5-14-23)22(24)28-15-12-18-7-10-20(27-2)11-8-18/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyBWJCLIKEZGTRPE-UHFFFAOYSA-N
XLogP3.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731
2-(4-methoxyphenyl)ethyl 2-piperidin-1-ylsulfonylbenzoate
CID 42981551
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529092
(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
2-(4-methoxyphenyl)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2662298
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 7824866) is 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is COc1ccc(CCOC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is BWJCLIKEZGTRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-17-6-9-19(16-21(17)29(25,26)23-13-4-3-5-14-23)22(24)28-15-12-18-7-10-20(27-2)11-8-18/h6-11,16H,3-5,12-15H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 417.53 g/mol, XLogP of 3.58, 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 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7824866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).