(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate

C21H20N4O8S — CID 16961726

IUPAC(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESNC(=O)C(OC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H20N4O8S/c22-21(27)20(14-5-2-1-3-6-14)33-19(26)13-24-34(30,31)16-8-9-17(18(11-16)25(28)29)23-12-15-7-4-10-32-15/h1-11,20,23-24H,12-13H2,(H2,22,27)
InChIKeyJVILMNPZOHYXCN-UHFFFAOYSA-N
MW488.48 g/mol
LogP1.85
Rot. Bonds11

About (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate

(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 16961726) has the molecular formula C21H20N4O8S and a molecular weight of 488.48 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID16961726
Molecular FormulaC21H20N4O8S
Molecular Weight488.48 g/mol
Exact Mass488.10
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESNC(=O)C(OC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H20N4O8S/c22-21(27)20(14-5-2-1-3-6-14)33-19(26)13-24-34(30,31)16-8-9-17(18(11-16)25(28)29)23-12-15-7-4-10-32-15/h1-11,20,23-24H,12-13H2,(H2,22,27)
InChIKeyJVILMNPZOHYXCN-UHFFFAOYSA-N
XLogP1.85
TPSA183.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate with MolForge

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Related Compounds

2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7063211
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42985385
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 5016410
N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 4831855
(2-amino-2-oxo-1-phenylethyl) 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 46691070
[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate
CID 92845366
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
(2-amino-2-oxo-1-phenylethyl) 2-(benzylsulfonylamino)acetate
CID 47017349
N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
CID 9011238
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
[[2,7-bis(furan-2-ylmethylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea
CID 3098885

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 16961726) is (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate is NC(=O)C(OC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is JVILMNPZOHYXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O8S/c22-21(27)20(14-5-2-1-3-6-14)33-19(26)13-24-34(30,31)16-8-9-17(18(11-16)25(28)29)23-12-15-7-4-10-32-15/h1-11,20,23-24H,12-13H2,(H2,22,27).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?
(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 488.48 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 16961726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).