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

C25H24F3NO7S — CID 3303024

IUPACpropan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1
InChIInChI=1S/C25H24F3NO7S/c1-4-35-15-9-11-16(12-10-15)37(33,34)29-20-13-19(22(30)18-8-6-5-7-17(18)20)21(23(31)25(26,27)28)24(32)36-14(2)3/h5-14,21,29-30H,4H2,1-3H3
InChIKeyLWXSUXIFMYKMQB-UHFFFAOYSA-N
MW539.53 g/mol
LogP4.91
Rot. Bonds9

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

propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 3303024) has the molecular formula C25H24F3NO7S and a molecular weight of 539.53 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID3303024
Molecular FormulaC25H24F3NO7S
Molecular Weight539.53 g/mol
Exact Mass539.12
IUPAC Namepropan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1
InChIInChI=1S/C25H24F3NO7S/c1-4-35-15-9-11-16(12-10-15)37(33,34)29-20-13-19(22(30)18-8-6-5-7-17(18)20)21(23(31)25(26,27)28)24(32)36-14(2)3/h5-14,21,29-30H,4H2,1-3H3
InChIKeyLWXSUXIFMYKMQB-UHFFFAOYSA-N
XLogP4.91
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate
CID 2887825
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-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40852704
4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
CID 119057445
propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 2269826
propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40851724
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1013172
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 58565471
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7371020
dipropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773036
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate (CID 3303024) is propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate is CCOc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is LWXSUXIFMYKMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO7S/c1-4-35-15-9-11-16(12-10-15)37(33,34)29-20-13-19(22(30)18-8-6-5-7-17(18)20)21(23(31)25(26,27)28)24(32)36-14(2)3/h5-14,21,29-30H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate?
propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 539.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 3303024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).