N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine

C14H23NO3S2 — CID 64676485

IUPACN-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine
SMILESCCCNC(CS(=O)CCS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H23NO3S2/c1-3-9-15-14(13-7-5-4-6-8-13)12-19(16)10-11-20(2,17)18/h4-8,14-15H,3,9-12H2,1-2H3
InChIKeyDMLJBGOGVIITGF-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.52
Rot. Bonds9

About N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine

N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine (PubChem CID 64676485) has the molecular formula C14H23NO3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine
PubChem CID64676485
Molecular FormulaC14H23NO3S2
Molecular Weight317.48 g/mol
Exact Mass317.11
IUPAC NameN-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine
SMILESCCCNC(CS(=O)CCS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H23NO3S2/c1-3-9-15-14(13-7-5-4-6-8-13)12-19(16)10-11-20(2,17)18/h4-8,14-15H,3,9-12H2,1-2H3
InChIKeyDMLJBGOGVIITGF-UHFFFAOYSA-N
XLogP1.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzenesulfinyl)-1-phenylethyl]propan-1-amine
CID 64659428
N-[1-(4-ethylphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64653205
N-[1-(4-methoxyphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64652367
N-[2-(4-fluorophenyl)sulfinyl-1-phenylethyl]propan-1-amine
CID 64657503
N-(2-cyclopentylsulfinyl-1-phenylethyl)propan-1-amine
CID 64655436
3-methyl-N-(2-methylsulfonylethyl)-1-phenylbutan-1-amine
CID 60714061
N-(2-cyclohexylsulfinyl-1-phenylethyl)propan-1-amine
CID 64656793
1-(4-ethoxyphenyl)-N-methyl-2-(2-methylsulfonylethylsulfinyl)ethanamine
CID 64660125
N-methyl-1-(4-phenylphenyl)-2-propylsulfinylethanamine
CID 64652573
N-ethyl-2-(3-methoxypropylsulfinyl)-1-phenylethanamine
CID 64658613
(3S)-3-phenyl-3-(propylamino)propanoic acid
CID 66918405
N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine
CID 64652903

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine?
The IUPAC name of N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine (CID 64676485) is N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine is CCCNC(CS(=O)CCS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine?
The InChIKey is DMLJBGOGVIITGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S2/c1-3-9-15-14(13-7-5-4-6-8-13)12-19(16)10-11-20(2,17)18/h4-8,14-15H,3,9-12H2,1-2H3.
What are the key properties of N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine?
N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine has a molecular weight of 317.48 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylsulfonylethylsulfinyl)-1-phenylethyl]propan-1-amine is sourced from PubChem (CID 64676485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).