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

C15H26N2O2S2 — CID 106066176

IUPACN-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide
SMILESCCCNCc1cccc(CS(=O)(=O)NCCCSC)c1
InChIInChI=1S/C15H26N2O2S2/c1-3-8-16-12-14-6-4-7-15(11-14)13-21(18,19)17-9-5-10-20-2/h4,6-7,11,16-17H,3,5,8-10,12-13H2,1-2H3
InChIKeyBISZVDFAAAVYNX-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.36
Rot. Bonds11

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

N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide (PubChem CID 106066176) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide
PubChem CID106066176
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC NameN-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide
SMILESCCCNCc1cccc(CS(=O)(=O)NCCCSC)c1
InChIInChI=1S/C15H26N2O2S2/c1-3-8-16-12-14-6-4-7-15(11-14)13-21(18,19)17-9-5-10-20-2/h4,6-7,11,16-17H,3,5,8-10,12-13H2,1-2H3
InChIKeyBISZVDFAAAVYNX-UHFFFAOYSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 52.36
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-(3-methylsulfanylpropyl)methanesulfonamide
CID 106066257
1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 106063587
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
CID 63983289
N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106066323
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
1-[3-(ethylaminomethyl)phenyl]-N-(2-methyl-3-methylsulfanylpropyl)methanesulfonamide
CID 106064765
1-[3-(propylaminomethyl)phenyl]-N-(1,3-thiazol-2-yl)methanesulfonamide
CID 106031650
1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide
CID 106078230
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
1-phenyl-N-[2-(propylamino)ethyl]methanesulfonamide
CID 55100444

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide (CID 106066176) is N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide is CCCNCc1cccc(CS(=O)(=O)NCCCSC)c1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide?
The InChIKey is BISZVDFAAAVYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-3-8-16-12-14-6-4-7-15(11-14)13-21(18,19)17-9-5-10-20-2/h4,6-7,11,16-17H,3,5,8-10,12-13H2,1-2H3.
What are the key properties of N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide?
N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide has a molecular weight of 330.52 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 106066176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).