N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide

C23H27N3O4S — CID 11539479

IUPACN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)cc2)cc1
InChIInChI=1S/C23H27N3O4S/c24-31(29,30)20-13-9-17(10-14-20)22(27)25-19-11-7-18(8-12-19)23(28)26-15-3-5-16-4-1-2-6-21(16)26/h7-14,16,21H,1-6,15H2,(H,25,27)(H2,24,29,30)/t16-,21+/m1/s1
InChIKeyGWBYYDXVFSGREM-IERDGZPVSA-N
MW441.55 g/mol
LogP3.38
Rot. Bonds4

About N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide

N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide (PubChem CID 11539479) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
PubChem CID11539479
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)cc2)cc1
InChIInChI=1S/C23H27N3O4S/c24-31(29,30)20-13-9-17(10-14-20)22(27)25-19-11-7-18(8-12-19)23(28)26-15-3-5-16-4-1-2-6-21(16)26/h7-14,16,21H,1-6,15H2,(H,25,27)(H2,24,29,30)/t16-,21+/m1/s1
InChIKeyGWBYYDXVFSGREM-IERDGZPVSA-N
XLogP3.38
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 142925398
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
CID 58707971
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-N-methoxybenzenesulfonamide
CID 97195759
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
CID 58707958
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 142924998
2-cyclopentyl-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 71939005
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide (CID 11539479) is N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)cc2)cc1.
What is the InChIKey of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide?
The InChIKey is GWBYYDXVFSGREM-IERDGZPVSA-N. The full InChI is InChI=1S/C23H27N3O4S/c24-31(29,30)20-13-9-17(10-14-20)22(27)25-19-11-7-18(8-12-19)23(28)26-15-3-5-16-4-1-2-6-21(16)26/h7-14,16,21H,1-6,15H2,(H,25,27)(H2,24,29,30)/t16-,21+/m1/s1.
What are the key properties of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide?
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide has a molecular weight of 441.55 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 11539479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).