1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C22H32N2O3S — CID 2985716

IUPAC1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1
InChIInChI=1S/C22H32N2O3S/c1-16-5-6-17(2)19(13-16)23-9-11-24(12-10-23)28(26,27)15-22-8-7-18(14-20(22)25)21(22,3)4/h5-6,13,18H,7-12,14-15H2,1-4H3
InChIKeyDJYBGPZXBLFKCU-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.15
Rot. Bonds4

About 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2985716) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2985716
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1
InChIInChI=1S/C22H32N2O3S/c1-16-5-6-17(2)19(13-16)23-9-11-24(12-10-23)28(26,27)15-22-8-7-18(14-20(22)25)21(22,3)4/h5-6,13,18H,7-12,14-15H2,1-4H3
InChIKeyDJYBGPZXBLFKCU-UHFFFAOYSA-N
XLogP3.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 2985716) is 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is Cc1ccc(C)c(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1.
What is the InChIKey of 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DJYBGPZXBLFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-16-5-6-17(2)19(13-16)23-9-11-24(12-10-23)28(26,27)15-22-8-7-18(14-20(22)25)21(22,3)4/h5-6,13,18H,7-12,14-15H2,1-4H3.
What are the key properties of 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 404.58 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2985716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).