2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate

C18H22N4O8S — CID 44579561

IUPAC2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O8S/c1-18(2,3)16(24)30-11-10-21(12-20-9-8-15(23)19-17(20)25)31(28,29)14-7-5-4-6-13(14)22(26)27/h4-9H,10-12H2,1-3H3,(H,19,23,25)
InChIKeyGVNOGXGSXOZVEI-UHFFFAOYSA-N
MW454.46 g/mol
LogP0.68
Rot. Bonds8

About 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate

2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate (PubChem CID 44579561) has the molecular formula C18H22N4O8S and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
PubChem CID44579561
Molecular FormulaC18H22N4O8S
Molecular Weight454.46 g/mol
Exact Mass454.12
IUPAC Name2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O8S/c1-18(2,3)16(24)30-11-10-21(12-20-9-8-15(23)19-17(20)25)31(28,29)14-7-5-4-6-13(14)22(26)27/h4-9H,10-12H2,1-3H3,(H,19,23,25)
InChIKeyGVNOGXGSXOZVEI-UHFFFAOYSA-N
XLogP0.68
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 50.68
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate (CID 44579561) is 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The InChIKey is GVNOGXGSXOZVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8S/c1-18(2,3)16(24)30-11-10-21(12-20-9-8-15(23)19-17(20)25)31(28,29)14-7-5-4-6-13(14)22(26)27/h4-9H,10-12H2,1-3H3,(H,19,23,25).
What are the key properties of 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate has a molecular weight of 454.46 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxopyrimidin-1-yl)methyl-(2-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44579561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).