7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C22H28N4O3S — CID 121150254

IUPAC7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCC(n3cc(-c4ccccc4)nn3)C1)C(=O)C2
InChIInChI=1S/C22H28N4O3S/c1-21(2)17-8-10-22(21,20(27)12-17)15-30(28,29)25-11-9-18(13-25)26-14-19(23-24-26)16-6-4-3-5-7-16/h3-7,14,17-18H,8-13,15H2,1-2H3
InChIKeyUPXAAUZLZYXNEH-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.92
Rot. Bonds5

About 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 121150254) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID121150254
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCC(n3cc(-c4ccccc4)nn3)C1)C(=O)C2
InChIInChI=1S/C22H28N4O3S/c1-21(2)17-8-10-22(21,20(27)12-17)15-30(28,29)25-11-9-18(13-25)26-14-19(23-24-26)16-6-4-3-5-7-16/h3-7,14,17-18H,8-13,15H2,1-2H3
InChIKeyUPXAAUZLZYXNEH-UHFFFAOYSA-N
XLogP2.92
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(1S,3S,3aR,6E,9aR)-1,3,9,9-tetramethyl-6-[(4-phenyltriazol-1-yl)methyl]-3,3a,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-2-one
CID 155934099
N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide
CID 42663193
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide
CID 55508940
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 55511779
7,7-dimethyl-1-(((3-(4-phenyl-1H-1,2,3-triazol-1-yl)azetidin-1-yl)sulfonyl)methyl)bicyclo[2.2.1]heptan-2-one
CID 92075180
(1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 102052204
1-(1-(isobutylsulfonyl)pyrrolidin-3-yl)-4-phenyl-1H-1,2,3-triazole
CID 121150170
1-(1-(cyclohexylsulfonyl)pyrrolidin-3-yl)-4-phenyl-1H-1,2,3-triazole
CID 121150175
1-(1-((cyclohexylmethyl)sulfonyl)pyrrolidin-3-yl)-4-phenyl-1H-1,2,3-triazole
CID 121150253
1-[rac-(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}methanesulfonamide
CID 131935694

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 121150254) is 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCC(n3cc(-c4ccccc4)nn3)C1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is UPXAAUZLZYXNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-21(2)17-8-10-22(21,20(27)12-17)15-30(28,29)25-11-9-18(13-25)26-14-19(23-24-26)16-6-4-3-5-7-16/h3-7,14,17-18H,8-13,15H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 428.56 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 121150254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).