N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide

C20H18F2N2O3S — CID 162580040

IUPACN-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide
SMILESC=CCC(F)(F)c1cc(=O)[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc12
InChIInChI=1S/C20H18F2N2O3S/c1-2-10-20(21,22)17-12-19(25)24-18-9-8-15(11-16(17)18)28(26,27)23-13-14-6-4-3-5-7-14/h2-9,11-12,23H,1,10,13H2,(H,24,25)
InChIKeyLHEWOCDMJUXBSX-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.67
Rot. Bonds7

About N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide

N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 162580040) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide
PubChem CID162580040
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC NameN-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide
SMILESC=CCC(F)(F)c1cc(=O)[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc12
InChIInChI=1S/C20H18F2N2O3S/c1-2-10-20(21,22)17-12-19(25)24-18-9-8-15(11-16(17)18)28(26,27)23-13-14-6-4-3-5-7-14/h2-9,11-12,23H,1,10,13H2,(H,24,25)
InChIKeyLHEWOCDMJUXBSX-UHFFFAOYSA-N
XLogP3.67
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
CID 22238869
N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
CID 22238891
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366
N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 51702797
N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
CID 22238919
3-(benzylsulfamoyl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60603031
4-amino-N-benzyl-3-bromobenzenesulfonamide
CID 62058559
4-methyl-2-oxo-N-phenyl-1H-quinoline-6-sulfonamide
CID 16804856
4-(benzylsulfamoyl)-2-fluorobenzoic acid
CID 91441664
5-(benzylsulfamoyl)-2-methyl-N-prop-2-enylbenzamide
CID 35154379
2-N,7-N-dibenzyl-9H-fluorene-2,7-disulfonamide
CID 1102995

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide (CID 162580040) is N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide is C=CCC(F)(F)c1cc(=O)[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc12.
What is the InChIKey of N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is LHEWOCDMJUXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-2-10-20(21,22)17-12-19(25)24-18-9-8-15(11-16(17)18)28(26,27)23-13-14-6-4-3-5-7-14/h2-9,11-12,23H,1,10,13H2,(H,24,25).
What are the key properties of N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide?
N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 404.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 162580040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).