3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide

C15H26N2O3S — CID 43770073

IUPAC3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
SMILESCC(C)COCCCNC(C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H26N2O3S/c1-12(2)11-20-9-5-8-17-13(3)14-6-4-7-15(10-14)21(16,18)19/h4,6-7,10,12-13,17H,5,8-9,11H2,1-3H3,(H2,16,18,19)
InChIKeyGPAZGWOERUGJBM-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.05
Rot. Bonds9

About 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide

3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide (PubChem CID 43770073) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
PubChem CID43770073
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
SMILESCC(C)COCCCNC(C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H26N2O3S/c1-12(2)11-20-9-5-8-17-13(3)14-6-4-7-15(10-14)21(16,18)19/h4,6-7,10,12-13,17H,5,8-9,11H2,1-3H3,(H2,16,18,19)
InChIKeyGPAZGWOERUGJBM-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.05
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

3-[1-(4-methylpentylamino)ethyl]benzenesulfonamide
CID 54913678
3-[1-(3-cyclopropylpropylamino)ethyl]benzenesulfonamide
CID 115898656
3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
3-[1-(2-sulfamoylethylamino)ethyl]benzenesulfonamide
CID 43777275
3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
CID 115898473
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
N-[3-(2-methylpropoxy)propyl]-3-sulfamoylbenzamide
CID 103606594
3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
CID 115588283
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide
CID 43773780
3-[1-[2-[ethyl(methyl)amino]ethylamino]ethyl]benzenesulfonamide
CID 62635028
3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide
CID 79537992
N-(3-ethoxypropyl)-3-[1-(ethylamino)ethyl]benzenesulfonamide
CID 43506942

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide (CID 43770073) is 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide is CC(C)COCCCNC(C)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide?
The InChIKey is GPAZGWOERUGJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-12(2)11-20-9-5-8-17-13(3)14-6-4-7-15(10-14)21(16,18)19/h4,6-7,10,12-13,17H,5,8-9,11H2,1-3H3,(H2,16,18,19).
What are the key properties of 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide?
3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 43770073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).