N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide

C11H14FN3O4S — CID 66184704

IUPACN-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
SMILESCCN(C1CNC1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14FN3O4S/c1-2-14(8-6-13-7-8)20(18,19)9-3-4-10(12)11(5-9)15(16)17/h3-5,8,13H,2,6-7H2,1H3
InChIKeyIZOVPUKEZCFAEY-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.72
Rot. Bonds5

About N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide

N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide (PubChem CID 66184704) has the molecular formula C11H14FN3O4S and a molecular weight of 303.31 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
PubChem CID66184704
Molecular FormulaC11H14FN3O4S
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC NameN-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
SMILESCCN(C1CNC1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14FN3O4S/c1-2-14(8-6-13-7-8)20(18,19)9-3-4-10(12)11(5-9)15(16)17/h3-5,8,13H,2,6-7H2,1H3
InChIKeyIZOVPUKEZCFAEY-UHFFFAOYSA-N
XLogP0.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide (CID 66184704) is N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide is CCN(C1CNC1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide?
The InChIKey is IZOVPUKEZCFAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4S/c1-2-14(8-6-13-7-8)20(18,19)9-3-4-10(12)11(5-9)15(16)17/h3-5,8,13H,2,6-7H2,1H3.
What are the key properties of N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide?
N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide has a molecular weight of 303.31 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66184704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).