1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide

C14H24N2O2S2 — CID 106066257

IUPAC1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide
SMILESCCNCc1cccc(CS(=O)(=O)NCCCSC)c1
InChIInChI=1S/C14H24N2O2S2/c1-3-15-11-13-6-4-7-14(10-13)12-20(17,18)16-8-5-9-19-2/h4,6-7,10,15-16H,3,5,8-9,11-12H2,1-2H3
InChIKeyOMGFXGNKMROHNH-UHFFFAOYSA-N
MW316.49 g/mol
LogP1.97
Rot. Bonds10

About 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide

1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide (PubChem CID 106066257) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide
PubChem CID106066257
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC Name1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide
SMILESCCNCc1cccc(CS(=O)(=O)NCCCSC)c1
InChIInChI=1S/C14H24N2O2S2/c1-3-15-11-13-6-4-7-14(10-13)12-20(17,18)16-8-5-9-19-2/h4,6-7,10,15-16H,3,5,8-9,11-12H2,1-2H3
InChIKeyOMGFXGNKMROHNH-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 106063587
N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide
CID 106066176
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
1-[3-(ethylaminomethyl)phenyl]-N-(2-methyl-3-methylsulfanylpropyl)methanesulfonamide
CID 106064765
1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
CID 63983289
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
N-[[3-(ethylaminomethyl)phenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112665581
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
5-(ethylaminomethyl)-N-(3-methylsulfanylpropyl)pyridine-2-sulfonamide
CID 106066192
2-(ethylamino)-N-(3-methylsulfanylpropyl)ethanesulfonamide
CID 63957898
1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide
CID 106078230
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide?
The IUPAC name of 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide (CID 106066257) is 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide.
What is the SMILES notation for 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide?
The canonical SMILES for 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide is CCNCc1cccc(CS(=O)(=O)NCCCSC)c1.
What is the InChIKey of 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide?
The InChIKey is OMGFXGNKMROHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-3-15-11-13-6-4-7-14(10-13)12-20(17,18)16-8-5-9-19-2/h4,6-7,10,15-16H,3,5,8-9,11-12H2,1-2H3.
What are the key properties of 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide?
1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide has a molecular weight of 316.49 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide is sourced from PubChem (CID 106066257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).