N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C20H21FN2O4S — CID 170637772

IUPACN-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESC/C(=C/CNC(=O)c1cc2c([nH]c1=O)CCCC2)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C20H21FN2O4S/c1-13(28(26,27)18-9-5-3-7-16(18)21)10-11-22-19(24)15-12-14-6-2-4-8-17(14)23-20(15)25/h3,5,7,9-10,12H,2,4,6,8,11H2,1H3,(H,22,24)(H,23,25)/b13-10-
InChIKeyYMCHBHMIROJRBB-RAXLEYEMSA-N
MW404.46 g/mol
LogP2.50
Rot. Bonds5

About N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 170637772) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID170637772
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC NameN-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESC/C(=C/CNC(=O)c1cc2c([nH]c1=O)CCCC2)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C20H21FN2O4S/c1-13(28(26,27)18-9-5-3-7-16(18)21)10-11-22-19(24)15-12-14-6-2-4-8-17(14)23-20(15)25/h3,5,7,9-10,12H,2,4,6,8,11H2,1H3,(H,22,24)(H,23,25)/b13-10-
InChIKeyYMCHBHMIROJRBB-RAXLEYEMSA-N
XLogP2.50
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 170637772) is N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is C/C(=C/CNC(=O)c1cc2c([nH]c1=O)CCCC2)S(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is YMCHBHMIROJRBB-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-13(28(26,27)18-9-5-3-7-16(18)21)10-11-22-19(24)15-12-14-6-2-4-8-17(14)23-20(15)25/h3,5,7,9-10,12H,2,4,6,8,11H2,1H3,(H,22,24)(H,23,25)/b13-10-.
What are the key properties of N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2-fluorophenyl)sulfonylbut-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 170637772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).