3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine

C11H18N2O2S — CID 81410572

IUPAC3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
SMILESC[C@@H](NCCCS(C)(=O)=O)c1ccncc1
InChIInChI=1S/C11H18N2O2S/c1-10(11-4-7-12-8-5-11)13-6-3-9-16(2,14)15/h4-5,7-8,10,13H,3,6,9H2,1-2H3/t10-/m1/s1
InChIKeyOJRJUPVWVMCFJY-SNVBAGLBSA-N
MW242.34 g/mol
LogP1.17
Rot. Bonds6

About 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine

3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine (PubChem CID 81410572) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
PubChem CID81410572
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
SMILESC[C@@H](NCCCS(C)(=O)=O)c1ccncc1
InChIInChI=1S/C11H18N2O2S/c1-10(11-4-7-12-8-5-11)13-6-3-9-16(2,14)15/h4-5,7-8,10,13H,3,6,9H2,1-2H3/t10-/m1/s1
InChIKeyOJRJUPVWVMCFJY-SNVBAGLBSA-N
XLogP1.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine
CID 65093199
N,N-dimethyl-4-[1-(3-methylsulfonylpropylamino)ethyl]aniline
CID 54904902
3-methylsulfonyl-N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 54905763
N-methyl-2-(1-pyridin-4-ylethylamino)ethanesulfonamide
CID 102676244
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
N-[(1S)-1-pyridin-4-ylethyl]decan-1-amine
CID 81410025
N'-methyl-N'-propan-2-yl-N-(1-pyridin-4-ylethyl)propane-1,3-diamine
CID 103882819
5-[[(1S)-1-pyridin-4-ylethyl]amino]pentan-1-ol
CID 81410455
6-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-1-ol
CID 107703538
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032
5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410148
4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 103088256

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine (CID 81410572) is 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine is C[C@@H](NCCCS(C)(=O)=O)c1ccncc1.
What is the InChIKey of 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine?
The InChIKey is OJRJUPVWVMCFJY-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-10(11-4-7-12-8-5-11)13-6-3-9-16(2,14)15/h4-5,7-8,10,13H,3,6,9H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine?
3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine has a molecular weight of 242.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine is sourced from PubChem (CID 81410572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).