2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide

C22H36N3O3S+ — CID 11931281

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C22H35N3O3S/c1-4-25(5-2)29(27,28)19-13-12-17(3)20(15-19)23-22(26)16-24-14-8-10-18-9-6-7-11-21(18)24/h12-13,15,18,21H,4-11,14,16H2,1-3H3,(H,23,26)/p+1/t18-,21+/m1/s1
InChIKeyWRGHQUYLOPSOJU-NQIIRXRSSA-O
MW422.62 g/mol
LogP2.20
Rot. Bonds7

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide (PubChem CID 11931281) has the molecular formula C22H36N3O3S+ and a molecular weight of 422.62 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
PubChem CID11931281
Molecular FormulaC22H36N3O3S+
Molecular Weight422.62 g/mol
Exact Mass422.25
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C22H35N3O3S/c1-4-25(5-2)29(27,28)19-13-12-17(3)20(15-19)23-22(26)16-24-14-8-10-18-9-6-7-11-21(18)24/h12-13,15,18,21H,4-11,14,16H2,1-3H3,(H,23,26)/p+1/t18-,21+/m1/s1
InChIKeyWRGHQUYLOPSOJU-NQIIRXRSSA-O
XLogP2.20
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide with MolForge

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Related Compounds

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 11931581
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 8583454
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 7717506
2-chloro-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 3606084
1-acetyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperidine-4-carboxamide
CID 17447576
2-(4-acetylpiperazin-1-yl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 8904414
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7819474
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 11931005
N-[3-(diethylsulfamoyl)phenyl]-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8583324
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7392316
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931483
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide (CID 11931281) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide?
The InChIKey is WRGHQUYLOPSOJU-NQIIRXRSSA-O. The full InChI is InChI=1S/C22H35N3O3S/c1-4-25(5-2)29(27,28)19-13-12-17(3)20(15-19)23-22(26)16-24-14-8-10-18-9-6-7-11-21(18)24/h12-13,15,18,21H,4-11,14,16H2,1-3H3,(H,23,26)/p+1/t18-,21+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide has a molecular weight of 422.62 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide is sourced from PubChem (CID 11931281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).