7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C18H28N2O4S2 — CID 75419225

IUPAC7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CSCC1C(=O)N1CCCC1)C(=O)C2
InChIInChI=1S/C18H28N2O4S2/c1-17(2)13-5-6-18(17,15(21)9-13)11-26(23,24)20-12-25-10-14(20)16(22)19-7-3-4-8-19/h13-14H,3-12H2,1-2H3
InChIKeyAFGLGKUSLSALOZ-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.71
Rot. Bonds4

About 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 75419225) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID75419225
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CSCC1C(=O)N1CCCC1)C(=O)C2
InChIInChI=1S/C18H28N2O4S2/c1-17(2)13-5-6-18(17,15(21)9-13)11-26(23,24)20-12-25-10-14(20)16(22)19-7-3-4-8-19/h13-14H,3-12H2,1-2H3
InChIKeyAFGLGKUSLSALOZ-UHFFFAOYSA-N
XLogP1.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 53496923
7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508760
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 51121904
piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139462769
phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 91642031
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234
(1S,4S)-1-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881
(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100871183
1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,3-dihydroindole-5-carboxylic acid
CID 102556244
(1S)-1-[(2-hydroxyoxaziridin-3-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91476329

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 75419225) is 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CSCC1C(=O)N1CCCC1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is AFGLGKUSLSALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-17(2)13-5-6-18(17,15(21)9-13)11-26(23,24)20-12-25-10-14(20)16(22)19-7-3-4-8-19/h13-14H,3-12H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 400.57 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 75419225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).