[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C22H26N2O5S — CID 2557091

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C22H26N2O5S/c1-16-7-6-8-20(17(16)2)23-21(25)15-29-22(26)18-9-11-19(12-10-18)30(27,28)24-13-4-3-5-14-24/h6-12H,3-5,13-15H2,1-2H3,(H,23,25)
InChIKeyJCEYIOOAZBLHTJ-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.27
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2557091) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2557091
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C22H26N2O5S/c1-16-7-6-8-20(17(16)2)23-21(25)15-29-22(26)18-9-11-19(12-10-18)30(27,28)24-13-4-3-5-14-24/h6-12H,3-5,13-15H2,1-2H3,(H,23,25)
InChIKeyJCEYIOOAZBLHTJ-UHFFFAOYSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
2-(2,3-dimethylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080738

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 2557091) is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JCEYIOOAZBLHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-7-6-8-20(17(16)2)23-21(25)15-29-22(26)18-9-11-19(12-10-18)30(27,28)24-13-4-3-5-14-24/h6-12H,3-5,13-15H2,1-2H3,(H,23,25).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2557091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).