methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate

C21H21F3N2O7S — CID 152873513

IUPACmethyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O7S/c1-13(25-34(31,32)19-6-4-3-5-17(19)26(29)30)18(27)12-15(20(28)33-2)11-14-7-9-16(10-8-14)21(22,23)24/h3-10,13,15,25H,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyTZWHVXHRCWOEQC-DZGCQCFKSA-N
MW502.47 g/mol
LogP3.27
Rot. Bonds10

About methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate

methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate (PubChem CID 152873513) has the molecular formula C21H21F3N2O7S and a molecular weight of 502.47 g/mol. Its IUPAC name is methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate.

Molecular Properties

Compound Namemethyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate
PubChem CID152873513
Molecular FormulaC21H21F3N2O7S
Molecular Weight502.47 g/mol
Exact Mass502.10
IUPAC Namemethyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O7S/c1-13(25-34(31,32)19-6-4-3-5-17(19)26(29)30)18(27)12-15(20(28)33-2)11-14-7-9-16(10-8-14)21(22,23)24/h3-10,13,15,25H,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyTZWHVXHRCWOEQC-DZGCQCFKSA-N
XLogP3.27
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate
CID 161211928
tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
CID 152906999
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 126559293
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 138660314
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 177407152

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate?
The IUPAC name of methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate (CID 152873513) is methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate.
What is the SMILES notation for methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate?
The canonical SMILES for methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate is COC(=O)[C@@H](CC(=O)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate?
The InChIKey is TZWHVXHRCWOEQC-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H21F3N2O7S/c1-13(25-34(31,32)19-6-4-3-5-17(19)26(29)30)18(27)12-15(20(28)33-2)11-14-7-9-16(10-8-14)21(22,23)24/h3-10,13,15,25H,11-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate?
methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate has a molecular weight of 502.47 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate is sourced from PubChem (CID 152873513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).