4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

C16H24N2O4S — CID 110708036

IUPAC4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCCOc1cc(C)c(S(=O)(=O)N2CCNC(=O)C2(C)C)cc1C
InChIInChI=1S/C16H24N2O4S/c1-6-22-13-9-12(3)14(10-11(13)2)23(20,21)18-8-7-17-15(19)16(18,4)5/h9-10H,6-8H2,1-5H3,(H,17,19)
InChIKeySNDQNNRVAXHHJN-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.60
Rot. Bonds4

About 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 110708036) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID110708036
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCCOc1cc(C)c(S(=O)(=O)N2CCNC(=O)C2(C)C)cc1C
InChIInChI=1S/C16H24N2O4S/c1-6-22-13-9-12(3)14(10-11(13)2)23(20,21)18-8-7-17-15(19)16(18,4)5/h9-10H,6-8H2,1-5H3,(H,17,19)
InChIKeySNDQNNRVAXHHJN-UHFFFAOYSA-N
XLogP1.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 110708036) is 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is CCOc1cc(C)c(S(=O)(=O)N2CCNC(=O)C2(C)C)cc1C.
What is the InChIKey of 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is SNDQNNRVAXHHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-6-22-13-9-12(3)14(10-11(13)2)23(20,21)18-8-7-17-15(19)16(18,4)5/h9-10H,6-8H2,1-5H3,(H,17,19).
What are the key properties of 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 340.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 110708036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).