[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate

C24H30N2O5S — CID 25163753

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1
InChIInChI=1S/C24H30N2O5S/c1-4-21(20-8-6-5-7-9-20)24(28)31-17-23(27)25-12-14-26(15-13-25)32(29,30)22-11-10-18(2)16-19(22)3/h5-11,16,21H,4,12-15,17H2,1-3H3
InChIKeyLESPUQKGAMGQGC-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.87
Rot. Bonds7

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate (PubChem CID 25163753) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate
PubChem CID25163753
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1
InChIInChI=1S/C24H30N2O5S/c1-4-21(20-8-6-5-7-9-20)24(28)31-17-23(27)25-12-14-26(15-13-25)32(29,30)22-11-10-18(2)16-19(22)3/h5-11,16,21H,4,12-15,17H2,1-3H3
InChIKeyLESPUQKGAMGQGC-UHFFFAOYSA-N
XLogP2.87
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate (CID 25163753) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate is CCC(C(=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] 2-phenylbutanoate?
The InChIKey is LESPUQKGAMGQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-4-21(20-8-6-5-7-9-20)24(28)31-17-23(27)25-12-14-26(15-13-25)32(29,30)22-11-10-18(2)16-19(22)3/h5-11,16,21H,4,12-15,17H2,1-3H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 458.58 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 25163753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).