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

C17H24N2O5S — CID 16863884

IUPAC4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)N2CCNC(=O)C2(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-17(2)16(21)18-10-11-19(17)15(20)5-4-12-25(22,23)14-8-6-13(24-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)
InChIKeyXFUJVOPNTWBEBW-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.99
Rot. Bonds6

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

4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 16863884) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one
PubChem CID16863884
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)N2CCNC(=O)C2(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-17(2)16(21)18-10-11-19(17)15(20)5-4-12-25(22,23)14-8-6-13(24-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)
InChIKeyXFUJVOPNTWBEBW-UHFFFAOYSA-N
XLogP0.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one (CID 16863884) is 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one is COc1ccc(S(=O)(=O)CCCC(=O)N2CCNC(=O)C2(C)C)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is XFUJVOPNTWBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-17(2)16(21)18-10-11-19(17)15(20)5-4-12-25(22,23)14-8-6-13(24-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,18,21).
What are the key properties of 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one?
4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 368.46 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 16863884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).