4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

C14H20N2O4S — CID 110708016

IUPAC4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c(C)c1
InChIInChI=1S/C14H20N2O4S/c1-10-9-11(20-4)5-6-12(10)21(18,19)16-8-7-15-13(17)14(16,2)3/h5-6,9H,7-8H2,1-4H3,(H,15,17)
InChIKeyNSTPZQKTTWRIOG-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.90
Rot. Bonds3

About 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 110708016) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID110708016
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c(C)c1
InChIInChI=1S/C14H20N2O4S/c1-10-9-11(20-4)5-6-12(10)21(18,19)16-8-7-15-13(17)14(16,2)3/h5-6,9H,7-8H2,1-4H3,(H,15,17)
InChIKeyNSTPZQKTTWRIOG-UHFFFAOYSA-N
XLogP0.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 110708016) is 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is COc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is NSTPZQKTTWRIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-9-11(20-4)5-6-12(10)21(18,19)16-8-7-15-13(17)14(16,2)3/h5-6,9H,7-8H2,1-4H3,(H,15,17).
What are the key properties of 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 312.39 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 110708016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).