3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine

C13H18N2O2S — CID 21475417

IUPAC3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
SMILESCc1ccc(S(=O)(=O)N2CC3CC(N)C3C2)cc1
InChIInChI=1S/C13H18N2O2S/c1-9-2-4-11(5-3-9)18(16,17)15-7-10-6-13(14)12(10)8-15/h2-5,10,12-13H,6-8,14H2,1H3
InChIKeyKGDDKJQUWQMILK-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.96
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine

3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine (PubChem CID 21475417) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
PubChem CID21475417
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
SMILESCc1ccc(S(=O)(=O)N2CC3CC(N)C3C2)cc1
InChIInChI=1S/C13H18N2O2S/c1-9-2-4-11(5-3-9)18(16,17)15-7-10-6-13(14)12(10)8-15/h2-5,10,12-13H,6-8,14H2,1H3
InChIKeyKGDDKJQUWQMILK-UHFFFAOYSA-N
XLogP0.96
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine (CID 21475417) is 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine is Cc1ccc(S(=O)(=O)N2CC3CC(N)C3C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine?
The InChIKey is KGDDKJQUWQMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-2-4-11(5-3-9)18(16,17)15-7-10-6-13(14)12(10)8-15/h2-5,10,12-13H,6-8,14H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine?
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine has a molecular weight of 266.37 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 21475417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).