7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C19H25NO3S — CID 51121904

IUPAC7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCC1c1ccccc1)C(=O)C2
InChIInChI=1S/C19H25NO3S/c1-18(2)15-8-10-19(18,17(21)12-15)13-24(22,23)20-11-9-16(20)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3
InChIKeyUHNAEXXMINTDPL-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.16
Rot. Bonds4

About 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 51121904) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID51121904
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCC1c1ccccc1)C(=O)C2
InChIInChI=1S/C19H25NO3S/c1-18(2)15-8-10-19(18,17(21)12-15)13-24(22,23)20-11-9-16(20)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3
InChIKeyUHNAEXXMINTDPL-UHFFFAOYSA-N
XLogP3.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 51121904) is 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCC1c1ccccc1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is UHNAEXXMINTDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-18(2)15-8-10-19(18,17(21)12-15)13-24(22,23)20-11-9-16(20)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 347.48 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 51121904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).