[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate

C22H25NO7S — CID 2645646

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC
InChIInChI=1S/C22H25NO7S/c1-28-20-8-6-7-18(21(20)29-2)22(25)30-15-19(24)16-9-11-17(12-10-16)31(26,27)23-13-4-3-5-14-23/h6-12H,3-5,13-15H2,1-2H3
InChIKeyIRWWTXUKBYFEAM-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.92
Rot. Bonds8

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate (PubChem CID 2645646) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate
PubChem CID2645646
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC
InChIInChI=1S/C22H25NO7S/c1-28-20-8-6-7-18(21(20)29-2)22(25)30-15-19(24)16-9-11-17(12-10-16)31(26,27)23-13-4-3-5-14-23/h6-12H,3-5,13-15H2,1-2H3
InChIKeyIRWWTXUKBYFEAM-UHFFFAOYSA-N
XLogP2.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 8857900
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 24978776
(2,3-Dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 24979413
(2,3-Dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24980312
2-(4-Methoxyphenyl)acetic acid [2-keto-2-(4-piperidinosulfonylphenyl)ethyl] ester
CID 25163176
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,4-dimethoxybenzoate
CID 2645661
(3,4-Dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 9097064
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-(4-acetylphenoxy)acetate
CID 4853667
[2-(2-Methoxyphenyl)-2-oxoethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24346016
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 24978804
(2,3-Dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 24979365

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate (CID 2645646) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate?
The InChIKey is IRWWTXUKBYFEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-28-20-8-6-7-18(21(20)29-2)22(25)30-15-19(24)16-9-11-17(12-10-16)31(26,27)23-13-4-3-5-14-23/h6-12H,3-5,13-15H2,1-2H3.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate has a molecular weight of 447.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2645646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).