[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C23H20N2O7S — CID 41313327

IUPAC[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20N2O7S/c1-16-7-13-20(14-8-16)33(30,31)24-15-21(26)32-23(22(27)17-5-3-2-4-6-17)18-9-11-19(12-10-18)25(28)29/h2-14,23-24H,15H2,1H3/t23-/m0/s1
InChIKeyCOCGGQZIDMALDW-QHCPKHFHSA-N
MW468.49 g/mol
LogP3.35
Rot. Bonds9

About [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 41313327) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID41313327
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20N2O7S/c1-16-7-13-20(14-8-16)33(30,31)24-15-21(26)32-23(22(27)17-5-3-2-4-6-17)18-9-11-19(12-10-18)25(28)29/h2-14,23-24H,15H2,1H3/t23-/m0/s1
InChIKeyCOCGGQZIDMALDW-QHCPKHFHSA-N
XLogP3.35
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.35
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

[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331100
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41330698
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate
CID 3549856
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4043289
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41313455
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331010
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 41329975
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3282092
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 41313327) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is COCGGQZIDMALDW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-16-7-13-20(14-8-16)33(30,31)24-15-21(26)32-23(22(27)17-5-3-2-4-6-17)18-9-11-19(12-10-18)25(28)29/h2-14,23-24H,15H2,1H3/t23-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 468.49 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 41313327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).