N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide

C14H14FN5O6S — CID 71571033

IUPACN-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(F)cc1)N1CCOc2nc([N+](=O)[O-])cn2CC1
InChIInChI=1S/C14H14FN5O6S/c15-10-1-3-11(4-2-10)27(24,25)17-13(21)18-5-6-19-9-12(20(22)23)16-14(19)26-8-7-18/h1-4,9H,5-8H2,(H,17,21)
InChIKeyBKGGGVDBTOHXQU-UHFFFAOYSA-N
MW399.36 g/mol
LogP0.72
Rot. Bonds3

About N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide

N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide (PubChem CID 71571033) has the molecular formula C14H14FN5O6S and a molecular weight of 399.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide
PubChem CID71571033
Molecular FormulaC14H14FN5O6S
Molecular Weight399.36 g/mol
Exact Mass399.06
IUPAC NameN-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(F)cc1)N1CCOc2nc([N+](=O)[O-])cn2CC1
InChIInChI=1S/C14H14FN5O6S/c15-10-1-3-11(4-2-10)27(24,25)17-13(21)18-5-6-19-9-12(20(22)23)16-14(19)26-8-7-18/h1-4,9H,5-8H2,(H,17,21)
InChIKeyBKGGGVDBTOHXQU-UHFFFAOYSA-N
XLogP0.72
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
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 N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide?
The IUPAC name of N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide (CID 71571033) is N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide is O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCOc2nc([N+](=O)[O-])cn2CC1.
What is the InChIKey of N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide?
The InChIKey is BKGGGVDBTOHXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O6S/c15-10-1-3-11(4-2-10)27(24,25)17-13(21)18-5-6-19-9-12(20(22)23)16-14(19)26-8-7-18/h1-4,9H,5-8H2,(H,17,21).
What are the key properties of N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide?
N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide has a molecular weight of 399.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine-4-carboxamide is sourced from PubChem (CID 71571033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).