benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium

C20H30N4O3S+2 — CID 9024165

IUPACbenzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium
SMILESC[NH+](CCCNc1ccc(S(=O)(=O)N2CCOCC2)c[nH+]1)Cc1ccccc1
InChIInChI=1S/C20H28N4O3S/c1-23(17-18-6-3-2-4-7-18)11-5-10-21-20-9-8-19(16-22-20)28(25,26)24-12-14-27-15-13-24/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,21,22)/p+2
InChIKeyJEPICLNYPYDFDP-UHFFFAOYSA-P
MW406.55 g/mol
LogP0.04
Rot. Bonds9

About benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium

benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium (PubChem CID 9024165) has the molecular formula C20H30N4O3S+2 and a molecular weight of 406.55 g/mol. Its IUPAC name is benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium
PubChem CID9024165
Molecular FormulaC20H30N4O3S+2
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Namebenzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium
SMILESC[NH+](CCCNc1ccc(S(=O)(=O)N2CCOCC2)c[nH+]1)Cc1ccccc1
InChIInChI=1S/C20H28N4O3S/c1-23(17-18-6-3-2-4-7-18)11-5-10-21-20-9-8-19(16-22-20)28(25,26)24-12-14-27-15-13-24/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,21,22)/p+2
InChIKeyJEPICLNYPYDFDP-UHFFFAOYSA-P
XLogP0.04
TPSA77.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-morpholin-4-ium-4-ylpropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9280285
N-(3-cyclohexyloxypropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9025296
N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 8565448
[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium
CID 9107856
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9023744
benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium
CID 9184497
N-[(1R,2R)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9311722
5-morpholin-4-ylsulfonyl-N-[(1S)-1-thiophen-2-ylethyl]pyridin-1-ium-2-amine
CID 9109319
5-morpholin-4-ylsulfonyl-N-(1-propylpiperidin-1-ium-4-yl)pyridin-1-ium-2-amine
CID 8567123
N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9283334
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9251559

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium?
The IUPAC name of benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium (CID 9024165) is benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium.
What is the SMILES notation for benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium?
The canonical SMILES for benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium is C[NH+](CCCNc1ccc(S(=O)(=O)N2CCOCC2)c[nH+]1)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium?
The InChIKey is JEPICLNYPYDFDP-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28N4O3S/c1-23(17-18-6-3-2-4-7-18)11-5-10-21-20-9-8-19(16-22-20)28(25,26)24-12-14-27-15-13-24/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,21,22)/p+2.
What are the key properties of benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium?
benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium has a molecular weight of 406.55 g/mol, XLogP of 0.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium is sourced from PubChem (CID 9024165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).