[2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C24H30N2O5S — CID 24686724

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCCc3ccccc3)CC2)cc1C
InChIInChI=1S/C24H30N2O5S/c1-18-8-9-22(16-19(18)2)32(29,30)26-14-11-21(12-15-26)24(28)31-17-23(27)25-13-10-20-6-4-3-5-7-20/h3-9,16,21H,10-15,17H2,1-2H3,(H,25,27)
InChIKeyQCYKCYZUFWKHED-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.61
Rot. Bonds8

About [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24686724) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24686724
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCCc3ccccc3)CC2)cc1C
InChIInChI=1S/C24H30N2O5S/c1-18-8-9-22(16-19(18)2)32(29,30)26-14-11-21(12-15-26)24(28)31-17-23(27)25-13-10-20-6-4-3-5-7-20/h3-9,16,21H,10-15,17H2,1-2H3,(H,25,27)
InChIKeyQCYKCYZUFWKHED-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24686724) is [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCCc3ccccc3)CC2)cc1C.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is QCYKCYZUFWKHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-18-8-9-22(16-19(18)2)32(29,30)26-14-11-21(12-15-26)24(28)31-17-23(27)25-13-10-20-6-4-3-5-7-20/h3-9,16,21H,10-15,17H2,1-2H3,(H,25,27).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24686724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).