[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate

C24H24N4O5S — CID 3879562

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C24H24N4O5S/c29-23(16-33-24(30)21-13-12-17-7-3-4-10-20(17)27-21)26-18-8-6-9-19(15-18)34(31,32)28-22-11-2-1-5-14-25-22/h3-4,6-10,12-13,15H,1-2,5,11,14,16H2,(H,25,28)(H,26,29)
InChIKeyYMFXVTMPQZYLNU-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.28
Rot. Bonds6

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate (PubChem CID 3879562) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate
PubChem CID3879562
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C24H24N4O5S/c29-23(16-33-24(30)21-13-12-17-7-3-4-10-20(17)27-21)26-18-8-6-9-19(15-18)34(31,32)28-22-11-2-1-5-14-25-22/h3-4,6-10,12-13,15H,1-2,5,11,14,16H2,(H,25,28)(H,26,29)
InChIKeyYMFXVTMPQZYLNU-UHFFFAOYSA-N
XLogP3.28
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate with MolForge

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Related Compounds

(2s)-1-Oxo-1-[(4-Sulfamoylphenyl)amino]propan-2-Yl (2s)-2-Methyl-1,2,3,4-Tetrahydroacridine-9-Carboxylate
CID 2307617
2-Oxo-2-[(4-Sulfamoylphenyl)amino]ethyl 7,8,9,10-Tetrahydro-6h-Cyclohepta[b]quinoline-11-Carboxylate
CID 4592055
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate
CID 2080193
[2-[4-(Diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 2370747
[2-(Benzylamino)-2-oxoethyl] quinoline-2-carboxylate
CID 2370753
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 3357104
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 3417426
2-Phenyl-4-quinolinecarboxylic acid [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] ester
CID 4057783
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 4542778
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 4875039
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 4877661
2-Oxo-2-(phenylamino)ethyl quinoline-2-carboxylate
CID 2116676

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate (CID 3879562) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate?
The InChIKey is YMFXVTMPQZYLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c29-23(16-33-24(30)21-13-12-17-7-3-4-10-20(17)27-21)26-18-8-6-9-19(15-18)34(31,32)28-22-11-2-1-5-14-25-22/h3-4,6-10,12-13,15H,1-2,5,11,14,16H2,(H,25,28)(H,26,29).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate is sourced from PubChem (CID 3879562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).