(5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide

C12H23N3O2S — CID 137403877

IUPAC(5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide
SMILESCNS(=O)(=O)C1CC2CC[C@@H](C1)N2C1CN(C)C1
InChIInChI=1S/C12H23N3O2S/c1-13-18(16,17)12-5-9-3-4-10(6-12)15(9)11-7-14(2)8-11/h9-13H,3-8H2,1-2H3/t9-,10?,12?/m0/s1
InChIKeyYEDKCGIXDHANJM-BMQDGWLCSA-N
MW273.40 g/mol
LogP-0.16
Rot. Bonds3

About (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide

(5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide (PubChem CID 137403877) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide.

Molecular Properties

Compound Name(5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide
PubChem CID137403877
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name(5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide
SMILESCNS(=O)(=O)C1CC2CC[C@@H](C1)N2C1CN(C)C1
InChIInChI=1S/C12H23N3O2S/c1-13-18(16,17)12-5-9-3-4-10(6-12)15(9)11-7-14(2)8-11/h9-13H,3-8H2,1-2H3/t9-,10?,12?/m0/s1
InChIKeyYEDKCGIXDHANJM-BMQDGWLCSA-N
XLogP-0.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide?
The IUPAC name of (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide (CID 137403877) is (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide.
What is the SMILES notation for (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide?
The canonical SMILES for (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide is CNS(=O)(=O)C1CC2CC[C@@H](C1)N2C1CN(C)C1.
What is the InChIKey of (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide?
The InChIKey is YEDKCGIXDHANJM-BMQDGWLCSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-13-18(16,17)12-5-9-3-4-10(6-12)15(9)11-7-14(2)8-11/h9-13H,3-8H2,1-2H3/t9-,10?,12?/m0/s1.
What are the key properties of (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide?
(5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide has a molecular weight of 273.40 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-methyl-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octane-3-sulfonamide is sourced from PubChem (CID 137403877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).