[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate

C25H31N3O6S — CID 4869668

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1
InChIInChI=1S/C25H31N3O6S/c1-18-9-10-23(19(2)15-18)35(32,33)28-13-11-27(12-14-28)24(30)17-34-25(31)16-22(26-20(3)29)21-7-5-4-6-8-21/h4-10,15,22H,11-14,16-17H2,1-3H3,(H,26,29)
InChIKeyKDEMPESRLXYZQO-UHFFFAOYSA-N
MW501.61 g/mol
LogP1.95
Rot. Bonds8

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate (PubChem CID 4869668) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
PubChem CID4869668
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1
InChIInChI=1S/C25H31N3O6S/c1-18-9-10-23(19(2)15-18)35(32,33)28-13-11-27(12-14-28)24(30)17-34-25(31)16-22(26-20(3)29)21-7-5-4-6-8-21/h4-10,15,22H,11-14,16-17H2,1-3H3,(H,26,29)
InChIKeyKDEMPESRLXYZQO-UHFFFAOYSA-N
XLogP1.95
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate (CID 4869668) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The InChIKey is KDEMPESRLXYZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-18-9-10-23(19(2)15-18)35(32,33)28-13-11-27(12-14-28)24(30)17-34-25(31)16-22(26-20(3)29)21-7-5-4-6-8-21/h4-10,15,22H,11-14,16-17H2,1-3H3,(H,26,29).
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate has a molecular weight of 501.61 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 4869668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).