[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate

C18H23FN2O5S — CID 8563378

IUPAC[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C18H23FN2O5S/c19-15-8-7-13(27(20,24)25)10-14(15)18(23)26-11-17(22)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2,(H2,20,24,25)/t12-,16+/m1/s1
InChIKeyPSNPNIJJZLRDKO-WBMJQRKESA-N
MW398.46 g/mol
LogP1.81
Rot. Bonds4

About [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8563378) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8563378
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C18H23FN2O5S/c19-15-8-7-13(27(20,24)25)10-14(15)18(23)26-11-17(22)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2,(H2,20,24,25)/t12-,16+/m1/s1
InChIKeyPSNPNIJJZLRDKO-WBMJQRKESA-N
XLogP1.81
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563376
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342348
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286327
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081176
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 8568299
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289408
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200430
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017769
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate (CID 8563378) is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)c1.
What is the InChIKey of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is PSNPNIJJZLRDKO-WBMJQRKESA-N. The full InChI is InChI=1S/C18H23FN2O5S/c19-15-8-7-13(27(20,24)25)10-14(15)18(23)26-11-17(22)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2,(H2,20,24,25)/t12-,16+/m1/s1.
What are the key properties of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 398.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 8563378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).