3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one

C17H24N2O4S — CID 55472520

IUPAC3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CC(C)OC3=O)CC2)c(C)c1
InChIInChI=1S/C17H24N2O4S/c1-12-4-5-16(13(2)10-12)24(21,22)19-8-6-18(7-9-19)15-11-14(3)23-17(15)20/h4-5,10,14-15H,6-9,11H2,1-3H3
InChIKeyDFUHTSAYBOQYMM-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.31
Rot. Bonds3

About 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one

3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one (PubChem CID 55472520) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one
PubChem CID55472520
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CC(C)OC3=O)CC2)c(C)c1
InChIInChI=1S/C17H24N2O4S/c1-12-4-5-16(13(2)10-12)24(21,22)19-8-6-18(7-9-19)15-11-14(3)23-17(15)20/h4-5,10,14-15H,6-9,11H2,1-3H3
InChIKeyDFUHTSAYBOQYMM-UHFFFAOYSA-N
XLogP1.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
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1-(1-cyclopropylethyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 110708837
5-methyl-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]oxolan-2-one
CID 55472900
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
1-(2,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79867451
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one?
The IUPAC name of 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one (CID 55472520) is 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one.
What is the SMILES notation for 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one?
The canonical SMILES for 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one is Cc1ccc(S(=O)(=O)N2CCN(C3CC(C)OC3=O)CC2)c(C)c1.
What is the InChIKey of 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one?
The InChIKey is DFUHTSAYBOQYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-12-4-5-16(13(2)10-12)24(21,22)19-8-6-18(7-9-19)15-11-14(3)23-17(15)20/h4-5,10,14-15H,6-9,11H2,1-3H3.
What are the key properties of 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one?
3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one has a molecular weight of 352.46 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 55472520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).