[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate

C16H18N4O7S — CID 4046325

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O7S/c1-19(2)13-6-5-11(8-14(13)20(23)24)28(25,26)18-9-16(22)27-10-15(21)12-4-3-7-17-12/h3-8,17-18H,9-10H2,1-2H3
InChIKeyJTTMLQGQROUVID-UHFFFAOYSA-N
MW410.41 g/mol
LogP0.69
Rot. Bonds9

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 4046325) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID4046325
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O7S/c1-19(2)13-6-5-11(8-14(13)20(23)24)28(25,26)18-9-16(22)27-10-15(21)12-4-3-7-17-12/h3-8,17-18H,9-10H2,1-2H3
InChIKeyJTTMLQGQROUVID-UHFFFAOYSA-N
XLogP0.69
TPSA151.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 4046325) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate is CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is JTTMLQGQROUVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-19(2)13-6-5-11(8-14(13)20(23)24)28(25,26)18-9-16(22)27-10-15(21)12-4-3-7-17-12/h3-8,17-18H,9-10H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 410.41 g/mol, XLogP of 0.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 4046325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).