[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate

C20H28N2O6S — CID 11930617

IUPAC[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C20H28N2O6S/c1-21(27-2)29(25,26)17-10-5-8-16(13-17)20(24)28-14-19(23)22-12-6-9-15-7-3-4-11-18(15)22/h5,8,10,13,15,18H,3-4,6-7,9,11-12,14H2,1-2H3/t15-,18-/m0/s1
InChIKeyQXMHJFRVIKEOMN-YJBOKZPZSA-N
MW424.52 g/mol
LogP2.21
Rot. Bonds6

About [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 11930617) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID11930617
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C20H28N2O6S/c1-21(27-2)29(25,26)17-10-5-8-16(13-17)20(24)28-14-19(23)22-12-6-9-15-7-3-4-11-18(15)22/h5,8,10,13,15,18H,3-4,6-7,9,11-12,14H2,1-2H3/t15-,18-/m0/s1
InChIKeyQXMHJFRVIKEOMN-YJBOKZPZSA-N
XLogP2.21
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate 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

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017769
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017772
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
3-[(2R)-2-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]-N-methoxy-N-methylbenzenesulfonamide
CID 52517146
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 55371209
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 55318010
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628126
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491169
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 8568299
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 35623092
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203426

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate (CID 11930617) is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is QXMHJFRVIKEOMN-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-21(27-2)29(25,26)17-10-5-8-16(13-17)20(24)28-14-19(23)22-12-6-9-15-7-3-4-11-18(15)22/h5,8,10,13,15,18H,3-4,6-7,9,11-12,14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate?
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 424.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 11930617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).