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

C19H29ClN3O3S+ — CID 11931581

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H28ClN3O3S/c1-22(2)27(25,26)15-9-10-16(20)17(12-15)21-19(24)13-23-11-5-7-14-6-3-4-8-18(14)23/h9-10,12,14,18H,3-8,11,13H2,1-2H3,(H,21,24)/p+1/t14-,18-/m0/s1
InChIKeyGDYQUJONGOGHLX-KSSFIOAISA-O
MW414.98 g/mol
LogP1.77
Rot. Bonds5

About 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

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 (PubChem CID 11931581) has the molecular formula C19H29ClN3O3S+ and a molecular weight of 414.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
PubChem CID11931581
Molecular FormulaC19H29ClN3O3S+
Molecular Weight414.98 g/mol
Exact Mass414.16
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H28ClN3O3S/c1-22(2)27(25,26)15-9-10-16(20)17(12-15)21-19(24)13-23-11-5-7-14-6-3-4-8-18(14)23/h9-10,12,14,18H,3-8,11,13H2,1-2H3,(H,21,24)/p+1/t14-,18-/m0/s1
InChIKeyGDYQUJONGOGHLX-KSSFIOAISA-O
XLogP1.77
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 7434668
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(cyclooctylamino)acetamide
CID 9265560
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742573
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 11920500
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7746228
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 98261368
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742574
N-[4-(dimethylsulfamoyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2482970
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]-propan-2-ylazanium
CID 8867441
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
CID 11931097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of 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?
The InChIKey is GDYQUJONGOGHLX-KSSFIOAISA-O. The full InChI is InChI=1S/C19H28ClN3O3S/c1-22(2)27(25,26)15-9-10-16(20)17(12-15)21-19(24)13-23-11-5-7-14-6-3-4-8-18(14)23/h9-10,12,14,18H,3-8,11,13H2,1-2H3,(H,21,24)/p+1/t14-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.98 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11931581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).