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

C20H26F2N2O5S2 — CID 55508410

IUPAC1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(S(=O)(=O)c3ccc(F)cc3F)CC1)C(=O)C2
InChIInChI=1S/C20H26F2N2O5S2/c1-19(2)14-5-6-20(19,18(25)11-14)13-30(26,27)23-7-9-24(10-8-23)31(28,29)17-4-3-15(21)12-16(17)22/h3-4,12,14H,5-11,13H2,1-2H3
InChIKeyJXISGAXLUJEKDN-UHFFFAOYSA-N
MW476.57 g/mol
LogP2.00
Rot. Bonds5

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

1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 55508410) has the molecular formula C20H26F2N2O5S2 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID55508410
Molecular FormulaC20H26F2N2O5S2
Molecular Weight476.57 g/mol
Exact Mass476.13
IUPAC Name1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(S(=O)(=O)c3ccc(F)cc3F)CC1)C(=O)C2
InChIInChI=1S/C20H26F2N2O5S2/c1-19(2)14-5-6-20(19,18(25)11-14)13-30(26,27)23-7-9-24(10-8-23)31(28,29)17-4-3-15(21)12-16(17)22/h3-4,12,14H,5-11,13H2,1-2H3
InChIKeyJXISGAXLUJEKDN-UHFFFAOYSA-N
XLogP2.00
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7312449
1-[[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2989050
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 98269632
(1S,4S)-1-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140
(1S,4S)-1-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100849714
7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508407
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 55508410) is 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(S(=O)(=O)c3ccc(F)cc3F)CC1)C(=O)C2.
What is the InChIKey of 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is JXISGAXLUJEKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O5S2/c1-19(2)14-5-6-20(19,18(25)11-14)13-30(26,27)23-7-9-24(10-8-23)31(28,29)17-4-3-15(21)12-16(17)22/h3-4,12,14H,5-11,13H2,1-2H3.
What are the key properties of 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 476.57 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 55508410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).