[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C24H30N2O5S — CID 2337895

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H30N2O5S/c1-18-7-6-8-19(2)24(18)25-22(27)17-31-23(28)14-11-20-9-12-21(13-10-20)32(29,30)26-15-4-3-5-16-26/h6-10,12-13H,3-5,11,14-17H2,1-2H3,(H,25,27)
InChIKeyKGHRGXMKUIMXRD-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.59
Rot. Bonds8

About [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 2337895) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID2337895
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H30N2O5S/c1-18-7-6-8-19(2)24(18)25-22(27)17-31-23(28)14-11-20-9-12-21(13-10-20)32(29,30)26-15-4-3-5-16-26/h6-10,12-13H,3-5,11,14-17H2,1-2H3,(H,25,27)
InChIKeyKGHRGXMKUIMXRD-UHFFFAOYSA-N
XLogP3.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2367802
[2-(2-Nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 3660278
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3947818
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3992685
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4025310
N-[4-(morpholin-4-ylsulfonyl)phenyl]-4-phenylbutanamide
CID 1164488
4-morpholin-4-ylsulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 1548115
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-(2,3-Dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2572944
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 3418260

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 2337895) is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is Cc1cccc(C)c1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is KGHRGXMKUIMXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-18-7-6-8-19(2)24(18)25-22(27)17-31-23(28)14-11-20-9-12-21(13-10-20)32(29,30)26-15-4-3-5-16-26/h6-10,12-13H,3-5,11,14-17H2,1-2H3,(H,25,27).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 458.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2337895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).