[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium

C21H32N4O3S+2 — CID 9107856

IUPAC[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium
SMILESCCc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)[NH+](C)C)cc1
InChIInChI=1S/C21H30N4O3S/c1-4-17-5-7-18(8-6-17)20(24(2)3)16-23-21-10-9-19(15-22-21)29(26,27)25-11-13-28-14-12-25/h5-10,15,20H,4,11-14,16H2,1-3H3,(H,22,23)/p+2/t20-/m1/s1
InChIKeyYLZLRHGCWGFMFC-HXUWFJFHSA-P
MW420.58 g/mol
LogP0.38
Rot. Bonds8

About [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium

[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium (PubChem CID 9107856) has the molecular formula C21H32N4O3S+2 and a molecular weight of 420.58 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium
PubChem CID9107856
Molecular FormulaC21H32N4O3S+2
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium
SMILESCCc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)[NH+](C)C)cc1
InChIInChI=1S/C21H30N4O3S/c1-4-17-5-7-18(8-6-17)20(24(2)3)16-23-21-10-9-19(15-22-21)29(26,27)25-11-13-28-14-12-25/h5-10,15,20H,4,11-14,16H2,1-3H3,(H,22,23)/p+2/t20-/m1/s1
InChIKeyYLZLRHGCWGFMFC-HXUWFJFHSA-P
XLogP0.38
TPSA77.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium with MolForge

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Related Compounds

benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium
CID 9024165
N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 8565448
N-(3-morpholin-4-ium-4-ylpropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9280285
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-(3-cyclohexyloxypropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9025296
N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9283334
N-[1-(4-ethylphenyl)ethyl]morpholine-4-sulfonamide
CID 47141626
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9023744
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium (CID 9107856) is [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium is CCc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium?
The InChIKey is YLZLRHGCWGFMFC-HXUWFJFHSA-P. The full InChI is InChI=1S/C21H30N4O3S/c1-4-17-5-7-18(8-6-17)20(24(2)3)16-23-21-10-9-19(15-22-21)29(26,27)25-11-13-28-14-12-25/h5-10,15,20H,4,11-14,16H2,1-3H3,(H,22,23)/p+2/t20-/m1/s1.
What are the key properties of [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium?
[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium has a molecular weight of 420.58 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 9107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).