2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine

C14H21N3O2S — CID 24787188

IUPAC2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3CCN)cc1
InChIInChI=1S/C14H21N3O2S/c1-11-2-4-14(5-3-11)20(18,19)17-10-12-8-13(17)9-16(12)7-6-15/h2-5,12-13H,6-10,15H2,1H3/t12-,13-/m0/s1
InChIKeyMFYFFKKBLDZVSF-STQMWFEESA-N
MW295.41 g/mol
LogP0.40
Rot. Bonds4

About 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine

2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine (PubChem CID 24787188) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine
PubChem CID24787188
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3CCN)cc1
InChIInChI=1S/C14H21N3O2S/c1-11-2-4-14(5-3-11)20(18,19)17-10-12-8-13(17)9-16(12)7-6-15/h2-5,12-13H,6-10,15H2,1H3/t12-,13-/m0/s1
InChIKeyMFYFFKKBLDZVSF-STQMWFEESA-N
XLogP0.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine with MolForge

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Related Compounds

bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 50896346
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
(1S,4S)-2-[4-(2,2-dimethylpropyl)phenyl]sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 46880402
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192960
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine?
The IUPAC name of 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine (CID 24787188) is 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine.
What is the SMILES notation for 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine?
The canonical SMILES for 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine is Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3CCN)cc1.
What is the InChIKey of 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine?
The InChIKey is MFYFFKKBLDZVSF-STQMWFEESA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11-2-4-14(5-3-11)20(18,19)17-10-12-8-13(17)9-16(12)7-6-15/h2-5,12-13H,6-10,15H2,1H3/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine?
2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine has a molecular weight of 295.41 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine is sourced from PubChem (CID 24787188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).