N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide

C10H12FN3O4S — CID 43597679

IUPACN-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
SMILESNC1CC(NS(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C10H12FN3O4S/c11-6-1-2-10(9(3-6)14(15)16)19(17,18)13-8-4-7(12)5-8/h1-3,7-8,13H,4-5,12H2
InChIKeyJYQPWXIVEOIHMU-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.50
Rot. Bonds4

About N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide

N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide (PubChem CID 43597679) has the molecular formula C10H12FN3O4S and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
PubChem CID43597679
Molecular FormulaC10H12FN3O4S
Molecular Weight289.29 g/mol
Exact Mass289.05
IUPAC NameN-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
SMILESNC1CC(NS(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C10H12FN3O4S/c11-6-1-2-10(9(3-6)14(15)16)19(17,18)13-8-4-7(12)5-8/h1-3,7-8,13H,4-5,12H2
InChIKeyJYQPWXIVEOIHMU-UHFFFAOYSA-N
XLogP0.50
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.50
H-Bond Donors ≤ 52
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

N-(2-aminocyclopropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43596896
N-(3-aminocyclobutyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43597678
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771
N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide
CID 43597673
N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43597874
4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 106364589
4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide
CID 43597115
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
N-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide (CID 43597679) is N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide is NC1CC(NS(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is JYQPWXIVEOIHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4S/c11-6-1-2-10(9(3-6)14(15)16)19(17,18)13-8-4-7(12)5-8/h1-3,7-8,13H,4-5,12H2.
What are the key properties of N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide?
N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 289.29 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 43597679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).