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

C20H27FN2O3S — CID 3782266

IUPAC1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccccc3F)CC1)C(=O)C2
InChIInChI=1S/C20H27FN2O3S/c1-19(2)15-7-8-20(19,18(24)13-15)14-27(25,26)23-11-9-22(10-12-23)17-6-4-3-5-16(17)21/h3-6,15H,7-14H2,1-2H3
InChIKeyBPXNLJUCFQEUQC-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.67
Rot. Bonds4

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

1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 3782266) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID3782266
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Name1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccccc3F)CC1)C(=O)C2
InChIInChI=1S/C20H27FN2O3S/c1-19(2)15-7-8-20(19,18(24)13-15)14-27(25,26)23-11-9-22(10-12-23)17-6-4-3-5-16(17)21/h3-6,15H,7-14H2,1-2H3
InChIKeyBPXNLJUCFQEUQC-UHFFFAOYSA-N
XLogP2.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 3782266) is 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccccc3F)CC1)C(=O)C2.
What is the InChIKey of 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is BPXNLJUCFQEUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-19(2)15-7-8-20(19,18(24)13-15)14-27(25,26)23-11-9-22(10-12-23)17-6-4-3-5-16(17)21/h3-6,15H,7-14H2,1-2H3.
What are the key properties of 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 394.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 3782266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).