4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide

C25H22F2N2O4S — CID 142967295

IUPAC4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide
SMILESCCC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(=O)(=O)Nc4ccc(O)cc4)cc3)cc12
InChIInChI=1S/C25H22F2N2O4S/c1-2-25(26,27)22-15-24(31)28-23-12-5-17(14-21(22)23)13-16-3-10-20(11-4-16)34(32,33)29-18-6-8-19(30)9-7-18/h3-12,14-15,29-30H,2,13H2,1H3,(H,28,31)
InChIKeyJVFNHWUBKZWMLU-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.13
Rot. Bonds7

About 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide

4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide (PubChem CID 142967295) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide
PubChem CID142967295
Molecular FormulaC25H22F2N2O4S
Molecular Weight484.52 g/mol
Exact Mass484.13
IUPAC Name4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide
SMILESCCC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(=O)(=O)Nc4ccc(O)cc4)cc3)cc12
InChIInChI=1S/C25H22F2N2O4S/c1-2-25(26,27)22-15-24(31)28-23-12-5-17(14-21(22)23)13-16-3-10-20(11-4-16)34(32,33)29-18-6-8-19(30)9-7-18/h3-12,14-15,29-30H,2,13H2,1H3,(H,28,31)
InChIKeyJVFNHWUBKZWMLU-UHFFFAOYSA-N
XLogP5.13
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11397762
N-(2,3-dihydro-1H-inden-5-yl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11477520
N-(3-methylsulfanylphenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11318086
N-[3-(difluoromethoxy)phenyl]-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11203249
N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
CID 22238919
4-[[4-(1,1-difluoroethyl)-2-oxo-1H-quinolin-6-yl]methyl]benzaldehyde
CID 142967265
6-[(4-piperidin-1-ylsulfonylphenyl)methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 10072453
ethyl 3-[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]sulfonylcyclohexane-1-carboxylate
CID 21028283
N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11340781
4-fluoro-N-(4-hydroxyphenyl)benzenesulfonamide
CID 764850
4-methyl-2-oxo-N-phenyl-1H-quinoline-6-sulfonamide
CID 16804856
4-(1,1-difluoropropyl)-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonyl-1H-quinolin-2-one
CID 149346410

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide (CID 142967295) is 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide is CCC(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(=O)(=O)Nc4ccc(O)cc4)cc3)cc12.
What is the InChIKey of 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide?
The InChIKey is JVFNHWUBKZWMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-2-25(26,27)22-15-24(31)28-23-12-5-17(14-21(22)23)13-16-3-10-20(11-4-16)34(32,33)29-18-6-8-19(30)9-7-18/h3-12,14-15,29-30H,2,13H2,1H3,(H,28,31).
What are the key properties of 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide?
4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide has a molecular weight of 484.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,1-difluoropropyl)-2-oxo-1H-quinolin-6-yl]methyl]-N-(4-hydroxyphenyl)benzenesulfonamide is sourced from PubChem (CID 142967295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).