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

C19H16ClF3N2O8S — CID 2887890

IUPACpropan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O
InChIInChI=1S/C19H16ClF3N2O8S/c1-9(2)33-18(28)16(17(27)19(21,22)23)12-7-10(3-6-14(12)26)24-34(31,32)15-8-11(25(29)30)4-5-13(15)20/h3-9,16,24,26H,1-2H3
InChIKeyQXBUAONWTUYXQO-UHFFFAOYSA-N
MW524.86 g/mol
LogP3.92
Rot. Bonds8

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

propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 2887890) has the molecular formula C19H16ClF3N2O8S and a molecular weight of 524.86 g/mol. Its IUPAC name is propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID2887890
Molecular FormulaC19H16ClF3N2O8S
Molecular Weight524.86 g/mol
Exact Mass524.03
IUPAC Namepropan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O
InChIInChI=1S/C19H16ClF3N2O8S/c1-9(2)33-18(28)16(17(27)19(21,22)23)12-7-10(3-6-14(12)26)24-34(31,32)15-8-11(25(29)30)4-5-13(15)20/h3-9,16,24,26H,1-2H3
InChIKeyQXBUAONWTUYXQO-UHFFFAOYSA-N
XLogP3.92
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.86
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[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
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40851724
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 3397659
propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2944925
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate
CID 3882202
2-chloro-N-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 26951385

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (CID 2887890) is propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O.
What is the InChIKey of propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is QXBUAONWTUYXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O8S/c1-9(2)33-18(28)16(17(27)19(21,22)23)12-7-10(3-6-14(12)26)24-34(31,32)15-8-11(25(29)30)4-5-13(15)20/h3-9,16,24,26H,1-2H3.
What are the key properties of propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?
propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 524.86 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 2887890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).