3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C16H24N2O3S — CID 717239

IUPAC3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-13(2)12-16(19)17-8-10-18(11-9-17)22(20,21)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyLOWXKVGPKJYSOO-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.87
Rot. Bonds4

About 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 717239) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID717239
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-13(2)12-16(19)17-8-10-18(11-9-17)22(20,21)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyLOWXKVGPKJYSOO-UHFFFAOYSA-N
XLogP1.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 717239) is 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is LOWXKVGPKJYSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-13(2)12-16(19)17-8-10-18(11-9-17)22(20,21)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 324.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 717239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).