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

C22H32N2O3S — CID 2992694

IUPAC1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCCc1ccc(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)cc1
InChIInChI=1S/C22H32N2O3S/c1-4-17-5-7-19(8-6-17)23-11-13-24(14-12-23)28(26,27)16-22-10-9-18(15-20(22)25)21(22,2)3/h5-8,18H,4,9-16H2,1-3H3
InChIKeyUTHJNXUAYHPAKD-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.10
Rot. Bonds5

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

1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2992694) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2992694
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCCc1ccc(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)cc1
InChIInChI=1S/C22H32N2O3S/c1-4-17-5-7-19(8-6-17)23-11-13-24(14-12-23)28(26,27)16-22-10-9-18(15-20(22)25)21(22,2)3/h5-8,18H,4,9-16H2,1-3H3
InChIKeyUTHJNXUAYHPAKD-UHFFFAOYSA-N
XLogP3.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 2992694) is 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CCc1ccc(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)cc1.
What is the InChIKey of 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is UTHJNXUAYHPAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-4-17-5-7-19(8-6-17)23-11-13-24(14-12-23)28(26,27)16-22-10-9-18(15-20(22)25)21(22,2)3/h5-8,18H,4,9-16H2,1-3H3.
What are the key properties of 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 404.58 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2992694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).