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

C25H32N2O7S — CID 25162489

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C25H32N2O7S/c1-19-6-11-23(20(2)17-19)35(30,31)27-14-12-26(13-15-27)24(28)18-34-25(29)5-4-16-33-22-9-7-21(32-3)8-10-22/h6-11,17H,4-5,12-16,18H2,1-3H3
InChIKeyGHJDXQIGINQCRV-UHFFFAOYSA-N
MW504.61 g/mol
LogP2.55
Rot. Bonds10

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 25162489) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID25162489
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C25H32N2O7S/c1-19-6-11-23(20(2)17-19)35(30,31)27-14-12-26(13-15-27)24(28)18-34-25(29)5-4-16-33-22-9-7-21(32-3)8-10-22/h6-11,17H,4-5,12-16,18H2,1-3H3
InChIKeyGHJDXQIGINQCRV-UHFFFAOYSA-N
XLogP2.55
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 16281991
CID 16281991
CID 18284996
CID 18284996
CID 24687153
CID 24687153
CID 25162345
CID 25162345
CID 25162860
CID 25162860
CID 25163149
CID 25163149
CID 25163150
CID 25163150
CID 25163222
CID 25163222
CID 25163429
CID 25163429
CID 4848361
CID 4848361
CID 16284735
CID 16284735
CID 25162534
CID 25162534

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (CID 25162489) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is GHJDXQIGINQCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-19-6-11-23(20(2)17-19)35(30,31)27-14-12-26(13-15-27)24(28)18-34-25(29)5-4-16-33-22-9-7-21(32-3)8-10-22/h6-11,17H,4-5,12-16,18H2,1-3H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 504.61 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 25162489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).