propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate

C24H21F3N2O9S — CID 2944925

IUPACpropan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21F3N2O9S/c1-12(2)38-23(32)20(22(31)24(25,26)27)16-11-17(14-6-4-5-7-15(14)21(16)30)28-39(35,36)13-8-9-19(37-3)18(10-13)29(33)34/h4-12,20,28,30H,1-3H3
InChIKeyRPOAYPCQMNBHMQ-UHFFFAOYSA-N
MW570.50 g/mol
LogP4.43
Rot. Bonds9

About propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate

propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate (PubChem CID 2944925) has the molecular formula C24H21F3N2O9S and a molecular weight of 570.50 g/mol. Its IUPAC name is propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
PubChem CID2944925
Molecular FormulaC24H21F3N2O9S
Molecular Weight570.50 g/mol
Exact Mass570.09
IUPAC Namepropan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21F3N2O9S/c1-12(2)38-23(32)20(22(31)24(25,26)27)16-11-17(14-6-4-5-7-15(14)21(16)30)28-39(35,36)13-8-9-19(37-3)18(10-13)29(33)34/h4-12,20,28,30H,1-3H3
InChIKeyRPOAYPCQMNBHMQ-UHFFFAOYSA-N
XLogP4.43
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4,4,4-trifluoro-2-[4-[(4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-3-oxobutanoate
CID 2887825
propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
CID 3303024
4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16962565
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 121315036
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
propan-2-yl (2S)-2-[5-[(4-ethoxyphenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 40852704

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate (CID 2944925) is propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate is COc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The InChIKey is RPOAYPCQMNBHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O9S/c1-12(2)38-23(32)20(22(31)24(25,26)27)16-11-17(14-6-4-5-7-15(14)21(16)30)28-39(35,36)13-8-9-19(37-3)18(10-13)29(33)34/h4-12,20,28,30H,1-3H3.
What are the key properties of propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate has a molecular weight of 570.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate is sourced from PubChem (CID 2944925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).