2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone

C14H17NO3S — CID 47318080

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CC3CCC2C3)cc1
InChIInChI=1S/C14H17NO3S/c1-19(17,18)13-6-3-11(4-7-13)14(16)15-9-10-2-5-12(15)8-10/h3-4,6-7,10,12H,2,5,8-9H2,1H3
InChIKeyGRXQQRNMSVRAPF-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.71
Rot. Bonds2

About 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone

2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone (PubChem CID 47318080) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
PubChem CID47318080
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CC3CCC2C3)cc1
InChIInChI=1S/C14H17NO3S/c1-19(17,18)13-6-3-11(4-7-13)14(16)15-9-10-2-5-12(15)8-10/h3-4,6-7,10,12H,2,5,8-9H2,1H3
InChIKeyGRXQQRNMSVRAPF-UHFFFAOYSA-N
XLogP1.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone (CID 47318080) is 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CC3CCC2C3)cc1.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone?
The InChIKey is GRXQQRNMSVRAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-19(17,18)13-6-3-11(4-7-13)14(16)15-9-10-2-5-12(15)8-10/h3-4,6-7,10,12H,2,5,8-9H2,1H3.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone?
2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone has a molecular weight of 279.36 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 47318080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).