[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate

C25H31N3O6S — CID 4025310

IUPAC[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccccc1
InChIInChI=1S/C25H31N3O6S/c1-18-11-12-21(35(32,33)28-13-7-4-8-14-28)15-22(18)27-24(30)17-34-25(31)16-23(26-19(2)29)20-9-5-3-6-10-20/h3,5-6,9-12,15,23H,4,7-8,13-14,16-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeySICZAAHXMPTKOJ-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.92
Rot. Bonds9

About [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (PubChem CID 4025310) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
PubChem CID4025310
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccccc1
InChIInChI=1S/C25H31N3O6S/c1-18-11-12-21(35(32,33)28-13-7-4-8-14-28)15-22(18)27-24(30)17-34-25(31)16-23(26-19(2)29)20-9-5-3-6-10-20/h3,5-6,9-12,15,23H,4,7-8,13-14,16-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeySICZAAHXMPTKOJ-UHFFFAOYSA-N
XLogP2.92
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (CID 4025310) is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccccc1.
What is the InChIKey of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The InChIKey is SICZAAHXMPTKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-18-11-12-21(35(32,33)28-13-7-4-8-14-28)15-22(18)27-24(30)17-34-25(31)16-23(26-19(2)29)20-9-5-3-6-10-20/h3,5-6,9-12,15,23H,4,7-8,13-14,16-17H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate has a molecular weight of 501.61 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 4025310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).