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

C20H27FN2O3S — CID 7312449

IUPAC(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(F)cc3)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)17-5-3-16(21)4-6-17/h3-6,15H,7-14H2,1-2H3/t15-,20-/m0/s1
InChIKeyVYPMSMQOKWIUFB-YWZLYKJASA-N
MW394.51 g/mol
LogP2.67
Rot. Bonds4

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

(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7312449) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7312449
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Name(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(F)cc3)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)17-5-3-16(21)4-6-17/h3-6,15H,7-14H2,1-2H3/t15-,20-/m0/s1
InChIKeyVYPMSMQOKWIUFB-YWZLYKJASA-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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Related Compounds

(1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7305240
1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 55508410
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
(1S,4S)-1-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100849714
1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2989050
(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44570340
(1R,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 24948200
(1S,4R)-1-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 44570341

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 7312449) is (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)C2.
What is the InChIKey of (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is VYPMSMQOKWIUFB-YWZLYKJASA-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)17-5-3-16(21)4-6-17/h3-6,15H,7-14H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4S)-1-[[4-(4-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 (1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7312449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).