ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate

C17H21N3O7S — CID 23853521

IUPACethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccc(C(=O)OC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N3O7S/c1-3-27-17(23)19-8-6-18(7-9-19)15(21)11-28-14-5-4-12(16(22)26-2)10-13(14)20(24)25/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyZOKPVXMXYNMTGU-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.77
Rot. Bonds6

About ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 23853521) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate
PubChem CID23853521
Molecular FormulaC17H21N3O7S
Molecular Weight411.44 g/mol
Exact Mass411.11
IUPAC Nameethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccc(C(=O)OC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N3O7S/c1-3-27-17(23)19-8-6-18(7-9-19)15(21)11-28-14-5-4-12(16(22)26-2)10-13(14)20(24)25/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyZOKPVXMXYNMTGU-UHFFFAOYSA-N
XLogP1.77
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
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 ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate (CID 23853521) is ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2ccc(C(=O)OC)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is ZOKPVXMXYNMTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7S/c1-3-27-17(23)19-8-6-18(7-9-19)15(21)11-28-14-5-4-12(16(22)26-2)10-13(14)20(24)25/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methoxycarbonyl-2-nitrophenyl)sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 23853521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).