N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide

C24H19F3N2O4S2 — CID 22238891

IUPACN-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
SMILESO=c1cc(C(F)(F)F)c2cc(S(=O)(=O)NCc3ccccc3Sc3ccccc3CO)ccc2[nH]1
InChIInChI=1S/C24H19F3N2O4S2/c25-24(26,27)19-12-23(31)29-20-10-9-17(11-18(19)20)35(32,33)28-13-15-5-1-3-7-21(15)34-22-8-4-2-6-16(22)14-30/h1-12,28,30H,13-14H2,(H,29,31)
InChIKeyOQFHOLNRUHSVQD-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.67
Rot. Bonds7

About N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide

N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide (PubChem CID 22238891) has the molecular formula C24H19F3N2O4S2 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
PubChem CID22238891
Molecular FormulaC24H19F3N2O4S2
Molecular Weight520.55 g/mol
Exact Mass520.07
IUPAC NameN-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
SMILESO=c1cc(C(F)(F)F)c2cc(S(=O)(=O)NCc3ccccc3Sc3ccccc3CO)ccc2[nH]1
InChIInChI=1S/C24H19F3N2O4S2/c25-24(26,27)19-12-23(31)29-20-10-9-17(11-18(19)20)35(32,33)28-13-15-5-1-3-7-21(15)34-22-8-4-2-6-16(22)14-30/h1-12,28,30H,13-14H2,(H,29,31)
InChIKeyOQFHOLNRUHSVQD-UHFFFAOYSA-N
XLogP4.67
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide with MolForge

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
CID 22238869
N-benzyl-4-(1,1-difluorobut-3-enyl)-2-oxo-1H-quinoline-6-sulfonamide
CID 162580040
2-oxo-N-(3-propan-2-yloxyphenyl)-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
CID 22238902
N-[4-(cyanomethyl)phenyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide
CID 22238919
(3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate
CID 87928102
3,5-bis(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3552945
N-(3-methylsulfanylphenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11318086
3-fluoro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3857699
N-(4-chlorophenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11397762
N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
CID 62050076
6-(pentan-3-ylamino)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279219
1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea
CID 10391166

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide (CID 22238891) is N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide is O=c1cc(C(F)(F)F)c2cc(S(=O)(=O)NCc3ccccc3Sc3ccccc3CO)ccc2[nH]1.
What is the InChIKey of N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide?
The InChIKey is OQFHOLNRUHSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S2/c25-24(26,27)19-12-23(31)29-20-10-9-17(11-18(19)20)35(32,33)28-13-15-5-1-3-7-21(15)34-22-8-4-2-6-16(22)14-30/h1-12,28,30H,13-14H2,(H,29,31).
What are the key properties of N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide?
N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide has a molecular weight of 520.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 22238891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).