3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine

C12H20N2O2S — CID 65093199

IUPAC3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine
SMILESCCS(=O)(=O)CCCNC(C)c1ccncc1
InChIInChI=1S/C12H20N2O2S/c1-3-17(15,16)10-4-7-14-11(2)12-5-8-13-9-6-12/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3
InChIKeyRESIMRWNNFUGAS-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.56
Rot. Bonds7

About 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine

3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine (PubChem CID 65093199) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine
PubChem CID65093199
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine
SMILESCCS(=O)(=O)CCCNC(C)c1ccncc1
InChIInChI=1S/C12H20N2O2S/c1-3-17(15,16)10-4-7-14-11(2)12-5-8-13-9-6-12/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3
InChIKeyRESIMRWNNFUGAS-UHFFFAOYSA-N
XLogP1.56
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.56
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-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81410572
N-[(1S)-1-pyridin-4-ylethyl]decan-1-amine
CID 81410025
N-methyl-2-(1-pyridin-4-ylethylamino)ethanesulfonamide
CID 102676244
3-ethoxy-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 7273097
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
(1R)-N-(2-ethylsulfonylethyl)-1-(4-fluorophenyl)ethanamine
CID 81347805
5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410148
4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 103088256
N-(1-pyridin-4-ylethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 43203851
3-ethylsulfonyl-N-[1-(2-methylphenyl)ethyl]propan-1-amine
CID 65092891

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine?
The IUPAC name of 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine (CID 65093199) is 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine.
What is the SMILES notation for 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine?
The canonical SMILES for 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine is CCS(=O)(=O)CCCNC(C)c1ccncc1.
What is the InChIKey of 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine?
The InChIKey is RESIMRWNNFUGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-17(15,16)10-4-7-14-11(2)12-5-8-13-9-6-12/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine?
3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine has a molecular weight of 256.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(1-pyridin-4-ylethyl)propan-1-amine is sourced from PubChem (CID 65093199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).