(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone

C14H19NO3S2 — CID 90590795

IUPAC(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1
InChIInChI=1S/C14H19NO3S2/c1-9-5-13(19-8-9)14(16)15-10-3-4-11(15)7-12(6-10)20(2,17)18/h5,8,10-12H,3-4,6-7H2,1-2H3
InChIKeyBEGRDBDGSNGYAT-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.24
Rot. Bonds2

About (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone

(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone (PubChem CID 90590795) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone
PubChem CID90590795
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1
InChIInChI=1S/C14H19NO3S2/c1-9-5-13(19-8-9)14(16)15-10-3-4-11(15)7-12(6-10)20(2,17)18/h5,8,10-12H,3-4,6-7H2,1-2H3
InChIKeyBEGRDBDGSNGYAT-UHFFFAOYSA-N
XLogP2.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone?
The IUPAC name of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone (CID 90590795) is (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone.
What is the SMILES notation for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone?
The canonical SMILES for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1.
What is the InChIKey of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone?
The InChIKey is BEGRDBDGSNGYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-9-5-13(19-8-9)14(16)15-10-3-4-11(15)7-12(6-10)20(2,17)18/h5,8,10-12H,3-4,6-7H2,1-2H3.
What are the key properties of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone?
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone has a molecular weight of 313.44 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 90590795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).