ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate

C16H16N2O6S — CID 134959275

IUPACethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H16N2O6S/c1-2-24-16(19)15(12-6-4-3-5-7-12)17-25(22,23)14-10-8-13(9-11-14)18(20)21/h3-11,15,17H,2H2,1H3/t15-/m0/s1
InChIKeyTYGUQGAGBCXXQB-HNNXBMFYSA-N
MW364.38 g/mol
LogP2.18
Rot. Bonds7

About ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate

ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate (PubChem CID 134959275) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate
PubChem CID134959275
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Nameethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H16N2O6S/c1-2-24-16(19)15(12-6-4-3-5-7-12)17-25(22,23)14-10-8-13(9-11-14)18(20)21/h3-11,15,17H,2H2,1H3/t15-/m0/s1
InChIKeyTYGUQGAGBCXXQB-HNNXBMFYSA-N
XLogP2.18
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate (CID 134959275) is ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is TYGUQGAGBCXXQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-2-24-16(19)15(12-6-4-3-5-7-12)17-25(22,23)14-10-8-13(9-11-14)18(20)21/h3-11,15,17H,2H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate?
ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 364.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 134959275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).