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

C10H12FN3O4S — CID 82854148

IUPACN-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(C1CNC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H12FN3O4S/c1-13(7-5-12-6-7)19(17,18)8-2-3-10(14(15)16)9(11)4-8/h2-4,7,12H,5-6H2,1H3
InChIKeyKOYXMTNTBLOOHO-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.33
Rot. Bonds4

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

N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 82854148) has the molecular formula C10H12FN3O4S and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
PubChem CID82854148
Molecular FormulaC10H12FN3O4S
Molecular Weight289.29 g/mol
Exact Mass289.05
IUPAC NameN-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(C1CNC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H12FN3O4S/c1-13(7-5-12-6-7)19(17,18)8-2-3-10(14(15)16)9(11)4-8/h2-4,7,12H,5-6H2,1H3
InChIKeyKOYXMTNTBLOOHO-UHFFFAOYSA-N
XLogP0.33
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.33
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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Related Compounds

3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 82844867
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 66184704
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672
3-fluoro-N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 75436098
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
4-bromo-3-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 103828881

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide (CID 82854148) is N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide is CN(C1CNC1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is KOYXMTNTBLOOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4S/c1-13(7-5-12-6-7)19(17,18)8-2-3-10(14(15)16)9(11)4-8/h2-4,7,12H,5-6H2,1H3.
What are the key properties of N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide?
N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 289.29 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82854148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).