2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide

C21H31N4O3S+ — CID 11940402

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
SMILESO=C(C[NH+]1CC[C@@H]2CCCC[C@@H]2C1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C21H30N4O3S/c26-21(15-25-12-10-16-5-1-2-6-17(16)14-25)23-18-7-3-8-19(13-18)29(27,28)24-20-9-4-11-22-20/h3,7-8,13,16-17H,1-2,4-6,9-12,14-15H2,(H,22,24)(H,23,26)/p+1/t16-,17+/m0/s1
InChIKeyLQLKVHGNXPJLCB-DLBZAZTESA-O
MW419.57 g/mol
LogP1.19
Rot. Bonds5

About 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide (PubChem CID 11940402) has the molecular formula C21H31N4O3S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
PubChem CID11940402
Molecular FormulaC21H31N4O3S+
Molecular Weight419.57 g/mol
Exact Mass419.21
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
SMILESO=C(C[NH+]1CC[C@@H]2CCCC[C@@H]2C1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C21H30N4O3S/c26-21(15-25-12-10-16-5-1-2-6-17(16)14-25)23-18-7-3-8-19(13-18)29(27,28)24-20-9-4-11-22-20/h3,7-8,13,16-17H,1-2,4-6,9-12,14-15H2,(H,22,24)(H,23,26)/p+1/t16-,17+/m0/s1
InChIKeyLQLKVHGNXPJLCB-DLBZAZTESA-O
XLogP1.19
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899296
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940580
3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 11931977
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 11940212
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8767360
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
N-[3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55333329

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide (CID 11940402) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide is O=C(C[NH+]1CC[C@@H]2CCCC[C@@H]2C1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide?
The InChIKey is LQLKVHGNXPJLCB-DLBZAZTESA-O. The full InChI is InChI=1S/C21H30N4O3S/c26-21(15-25-12-10-16-5-1-2-6-17(16)14-25)23-18-7-3-8-19(13-18)29(27,28)24-20-9-4-11-22-20/h3,7-8,13,16-17H,1-2,4-6,9-12,14-15H2,(H,22,24)(H,23,26)/p+1/t16-,17+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 11940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).