propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate

C17H23F3N2O7S2 — CID 40851724

IUPACpropan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O7S2/c1-5-30(25,26)21-11-7-8-13(22-31(27,28)6-2)12(9-11)14(15(23)17(18,19)20)16(24)29-10(3)4/h7-10,14,21-22H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyKIHDOHVZKHZVDC-AWEZNQCLSA-N
MW488.51 g/mol
LogP2.38
Rot. Bonds10

About propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate

propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 40851724) has the molecular formula C17H23F3N2O7S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID40851724
Molecular FormulaC17H23F3N2O7S2
Molecular Weight488.51 g/mol
Exact Mass488.09
IUPAC Namepropan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O7S2/c1-5-30(25,26)21-11-7-8-13(22-31(27,28)6-2)12(9-11)14(15(23)17(18,19)20)16(24)29-10(3)4/h7-10,14,21-22H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyKIHDOHVZKHZVDC-AWEZNQCLSA-N
XLogP2.38
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2S)-2-[5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
CID 2269826
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 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
CID 3303024
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 4,4,4-trifluoro-2-[1-hydroxy-4-[(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2944925
4-ethoxy-N-[4-(ethylsulfonylamino)-3-methylphenyl]benzamide
CID 55948187
N-(3-fluoro-4-propan-2-yloxyphenyl)ethanesulfonamide
CID 110777486
methyl 2-[4-(ethylsulfonylamino)anilino]propanoate
CID 66171933
N-[4-methyl-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 60705439

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate (CID 40851724) is propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate is CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is KIHDOHVZKHZVDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23F3N2O7S2/c1-5-30(25,26)21-11-7-8-13(22-31(27,28)6-2)12(9-11)14(15(23)17(18,19)20)16(24)29-10(3)4/h7-10,14,21-22H,5-6H2,1-4H3/t14-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate?
propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 488.51 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[2,5-bis(ethylsulfonylamino)phenyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 40851724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).