N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide

C22H21F3N4O3S — CID 89454195

IUPACN,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C22H21F3N4O3S/c1-3-28(4-2)33(31,32)19-8-6-5-7-15(19)14-9-10-16-18(11-14)29(13-22(23,24)25)21(30)17-12-26-27-20(16)17/h5-12H,3-4,13H2,1-2H3,(H,26,27)
InChIKeyPPFDXRGGFQYGOU-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.14
Rot. Bonds6

About N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide

N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide (PubChem CID 89454195) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide
PubChem CID89454195
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC NameN,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C22H21F3N4O3S/c1-3-28(4-2)33(31,32)19-8-6-5-7-15(19)14-9-10-16-18(11-14)29(13-22(23,24)25)21(30)17-12-26-27-20(16)17/h5-12H,3-4,13H2,1-2H3,(H,26,27)
InChIKeyPPFDXRGGFQYGOU-UHFFFAOYSA-N
XLogP4.14
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-4-(5-methyl-4,4-dioxo-1H-pyrazolo[4,5-c][2,1]benzothiazin-8-yl)benzamide
CID 71567008
4-(5-methyl-4,4-dioxo-1H-pyrazolo[4,5-c][2,1]benzothiazin-8-yl)benzamide
CID 71567007
N-methyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]benzenesulfonamide
CID 122180352
7-fluoro-5-[4-(3-methylphenyl)-3-oxobutyl]-1H-pyrazolo[4,5-c]quinolin-4-one
CID 163677452
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 17509104
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 17514781
(5-phenyl-1H-pyrazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 32148572
N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]-4-(trifluoromethyl)benzamide
CID 60047296
5-(4-chlorophenyl)sulfonyl-8-fluoro-1H-pyrazolo[4,5-c]quinolin-4-one
CID 67505326
7-(2-fluorophenyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,3-c]quinolin-4-one
CID 71535320
5-ethyl-7-(4-fluorophenyl)-1H-pyrazolo[4,5-c]quinolin-4-one
CID 71535599
7-[2-(dimethylamino)phenyl]-5-ethyl-1H-pyrazolo[4,5-c]quinolin-4-one
CID 71535602

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide (CID 89454195) is N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1.
What is the InChIKey of N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide?
The InChIKey is PPFDXRGGFQYGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-3-28(4-2)33(31,32)19-8-6-5-7-15(19)14-9-10-16-18(11-14)29(13-22(23,24)25)21(30)17-12-26-27-20(16)17/h5-12H,3-4,13H2,1-2H3,(H,26,27).
What are the key properties of N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide?
N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide has a molecular weight of 478.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 89454195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).