4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one

C16H22N2O5S — CID 16863885

IUPAC4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCNC(=O)C2(C)C)cc1
InChIInChI=1S/C16H22N2O5S/c1-16(2)15(20)17-9-10-18(16)14(19)8-11-24(21,22)13-6-4-12(23-3)5-7-13/h4-7H,8-11H2,1-3H3,(H,17,20)
InChIKeyMJPCQAZXTOBLRM-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.60
Rot. Bonds5

About 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one

4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 16863885) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one
PubChem CID16863885
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCNC(=O)C2(C)C)cc1
InChIInChI=1S/C16H22N2O5S/c1-16(2)15(20)17-9-10-18(16)14(19)8-11-24(21,22)13-6-4-12(23-3)5-7-13/h4-7H,8-11H2,1-3H3,(H,17,20)
InChIKeyMJPCQAZXTOBLRM-UHFFFAOYSA-N
XLogP0.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one (CID 16863885) is 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one is COc1ccc(S(=O)(=O)CCC(=O)N2CCNC(=O)C2(C)C)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is MJPCQAZXTOBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2)15(20)17-9-10-18(16)14(19)8-11-24(21,22)13-6-4-12(23-3)5-7-13/h4-7H,8-11H2,1-3H3,(H,17,20).
What are the key properties of 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one?
4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 354.43 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 16863885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).