2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide

C11H13FN2O5S — CID 104600274

IUPAC2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2(CO)CCC2)c(F)c1
InChIInChI=1S/C11H13FN2O5S/c12-9-6-8(14(16)17)2-3-10(9)20(18,19)13-11(7-15)4-1-5-11/h2-3,6,13,15H,1,4-5,7H2
InChIKeyVLTGDQIWUMNWKE-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.93
Rot. Bonds5

About 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide

2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide (PubChem CID 104600274) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide
PubChem CID104600274
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2(CO)CCC2)c(F)c1
InChIInChI=1S/C11H13FN2O5S/c12-9-6-8(14(16)17)2-3-10(9)20(18,19)13-11(7-15)4-1-5-11/h2-3,6,13,15H,1,4-5,7H2
InChIKeyVLTGDQIWUMNWKE-UHFFFAOYSA-N
XLogP0.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.93
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

2,4-difluoro-N-[1-(hydroxymethyl)cyclopropyl]benzenesulfonamide
CID 115902822
2,3,4-trifluoro-N-[1-(hydroxymethyl)cyclobutyl]benzenesulfonamide
CID 115903044
2-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 21078665
2,3,4-trifluoro-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 62521074
[1-(2,6-difluoro-4-nitroanilino)cyclobutyl]methanol
CID 103828751
(2R)-2-[(2-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751484
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
N-[1-(aminomethyl)cyclopentyl]-2-ethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119981059
2,4-dibromo-N-[1-(hydroxymethyl)cyclobutyl]benzenesulfonamide
CID 115903054
2-bromo-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62522204

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide (CID 104600274) is 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC2(CO)CCC2)c(F)c1.
What is the InChIKey of 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide?
The InChIKey is VLTGDQIWUMNWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c12-9-6-8(14(16)17)2-3-10(9)20(18,19)13-11(7-15)4-1-5-11/h2-3,6,13,15H,1,4-5,7H2.
What are the key properties of 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide?
2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide has a molecular weight of 304.30 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 104600274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).