N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide

C11H15N3O5S — CID 66185246

IUPACN-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C1CNC1
InChIInChI=1S/C11H15N3O5S/c1-13(9-6-12-7-9)20(17,18)11-4-3-8(14(15)16)5-10(11)19-2/h3-5,9,12H,6-7H2,1-2H3
InChIKeyNCFRGUKLQOXUFY-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.20
Rot. Bonds5

About N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide

N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 66185246) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
PubChem CID66185246
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC NameN-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C1CNC1
InChIInChI=1S/C11H15N3O5S/c1-13(9-6-12-7-9)20(17,18)11-4-3-8(14(15)16)5-10(11)19-2/h3-5,9,12H,6-7H2,1-2H3
InChIKeyNCFRGUKLQOXUFY-UHFFFAOYSA-N
XLogP0.20
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.20
H-Bond Donors ≤ 51
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)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783836
N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 39635425
2-fluoro-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297857
2,4-dimethoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298346
N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978596
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 43606930
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
2-(2-methoxy-4-nitrophenyl)sulfonylethanol
CID 172600359
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
N-(3-methoxy-5-nitrophenyl)-N-methylazetidin-3-amine
CID 80744596

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide (CID 66185246) is N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C1CNC1.
What is the InChIKey of N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is NCFRGUKLQOXUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-13(9-6-12-7-9)20(17,18)11-4-3-8(14(15)16)5-10(11)19-2/h3-5,9,12H,6-7H2,1-2H3.
What are the key properties of N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide?
N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 301.32 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 66185246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).