propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate

C19H17ClF3NO6S — CID 2269826

IUPACpropan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C19H17ClF3NO6S/c1-10(2)30-18(27)16(17(26)19(21,22)23)14-9-12(5-8-15(14)25)24-31(28,29)13-6-3-11(20)4-7-13/h3-10,16,24-25H,1-2H3/t16-/m0/s1
InChIKeyKWXYJTMBWYPVLM-INIZCTEOSA-N
MW479.86 g/mol
LogP4.01
Rot. Bonds7

About propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate

propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 2269826) has the molecular formula C19H17ClF3NO6S and a molecular weight of 479.86 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID2269826
Molecular FormulaC19H17ClF3NO6S
Molecular Weight479.86 g/mol
Exact Mass479.04
IUPAC Namepropan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C19H17ClF3NO6S/c1-10(2)30-18(27)16(17(26)19(21,22)23)14-9-12(5-8-15(14)25)24-31(28,29)13-6-3-11(20)4-7-13/h3-10,16,24-25H,1-2H3/t16-/m0/s1
InChIKeyKWXYJTMBWYPVLM-INIZCTEOSA-N
XLogP4.01
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 54.01
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 (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40852704
propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 5076853
propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 2887890
propan-2-yl 2-[5-[(2,4-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 2888000
propan-2-yl (2S)-2-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 2270346
propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40851724
propan-2-yl 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate
CID 2887825
N-(4-amino-3-hydroxyphenyl)-4-chlorobenzenesulfonamide
CID 174644822
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoate
CID 1228409
methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate
CID 71516349
propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2944925
4-chloro-N-(3,4-difluorophenyl)benzenesulfonamide
CID 5241140

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (CID 2269826) is propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is KWXYJTMBWYPVLM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClF3NO6S/c1-10(2)30-18(27)16(17(26)19(21,22)23)14-9-12(5-8-15(14)25)24-31(28,29)13-6-3-11(20)4-7-13/h3-10,16,24-25H,1-2H3/t16-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 479.86 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 2269826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).