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

C22H25NO7S — CID 2645986

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C22H25NO7S/c1-28-20-11-8-17(14-21(20)29-2)22(25)30-15-19(24)16-6-9-18(10-7-16)31(26,27)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyAMBYEINHUUQVGL-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.92
Rot. Bonds8

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

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate (PubChem CID 2645986) 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] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
PubChem CID2645986
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C22H25NO7S/c1-28-20-11-8-17(14-21(20)29-2)22(25)30-15-19(24)16-6-9-18(10-7-16)31(26,27)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyAMBYEINHUUQVGL-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-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55314712
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824061

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate (CID 2645986) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate?
The InChIKey is AMBYEINHUUQVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-28-20-11-8-17(14-21(20)29-2)22(25)30-15-19(24)16-6-9-18(10-7-16)31(26,27)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-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] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2645986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).