propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate

C23H19F4NO6S — CID 2887825

IUPACpropan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate
SMILESCC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O
InChIInChI=1S/C23H19F4NO6S/c1-12(2)34-22(31)19(21(30)23(25,26)27)17-11-18(15-5-3-4-6-16(15)20(17)29)28-35(32,33)14-9-7-13(24)8-10-14/h3-12,19,28-29H,1-2H3
InChIKeyRBQXWCNCHLGEIP-UHFFFAOYSA-N
MW513.47 g/mol
LogP4.65
Rot. Bonds7

About propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate

propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate (PubChem CID 2887825) has the molecular formula C23H19F4NO6S and a molecular weight of 513.47 g/mol. Its IUPAC name is propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate
PubChem CID2887825
Molecular FormulaC23H19F4NO6S
Molecular Weight513.47 g/mol
Exact Mass513.09
IUPAC Namepropan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate
SMILESCC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O
InChIInChI=1S/C23H19F4NO6S/c1-12(2)34-22(31)19(21(30)23(25,26)27)17-11-18(15-5-3-4-6-16(15)20(17)29)28-35(32,33)14-9-7-13(24)8-10-14/h3-12,19,28-29H,1-2H3
InChIKeyRBQXWCNCHLGEIP-UHFFFAOYSA-N
XLogP4.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
CID 3303024
propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2944925
propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 2269826
propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40852704
propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40851724
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 7744842
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 58565471
propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 5076853
4-fluoro-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 53277912
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 58565728
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122674267

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate (CID 2887825) is propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate is CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O.
What is the InChIKey of propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate?
The InChIKey is RBQXWCNCHLGEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4NO6S/c1-12(2)34-22(31)19(21(30)23(25,26)27)17-11-18(15-5-3-4-6-16(15)20(17)29)28-35(32,33)14-9-7-13(24)8-10-14/h3-12,19,28-29H,1-2H3.
What are the key properties of propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate?
propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate has a molecular weight of 513.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate is sourced from PubChem (CID 2887825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).