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

C11H15N3O5S — CID 66184709

IUPACN-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCN(C1CNC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O5S/c1-2-13(8-6-12-7-8)20(18,19)9-3-4-11(15)10(5-9)14(16)17/h3-5,8,12,15H,2,6-7H2,1H3
InChIKeyHSJFKEARFMTEQO-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.28
Rot. Bonds5

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

N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 66184709) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID66184709
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC NameN-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCN(C1CNC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O5S/c1-2-13(8-6-12-7-8)20(18,19)9-3-4-11(15)10(5-9)14(16)17/h3-5,8,12,15H,2,6-7H2,1H3
InChIKeyHSJFKEARFMTEQO-UHFFFAOYSA-N
XLogP0.28
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 66184704
N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 24679119
N-(azetidin-3-yl)-N-ethyl-4-methylsulfonylbenzenesulfonamide
CID 66184477
N-(azetidin-3-yl)-N-ethyl-4-iodobenzenesulfonamide
CID 66183635
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43597294
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
N-cyclopropyl-N-ethyl-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82854442
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
3-amino-N-cyclopropyl-N-ethyl-4-hydroxybenzenesulfonamide
CID 43263873

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide (CID 66184709) is N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide is CCN(C1CNC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is HSJFKEARFMTEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-2-13(8-6-12-7-8)20(18,19)9-3-4-11(15)10(5-9)14(16)17/h3-5,8,12,15H,2,6-7H2,1H3.
What are the key properties of N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide?
N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 301.32 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66184709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).