3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C13H17FN2O3S — CID 116792031

IUPAC3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC2CC3CCC2O3)cc1F
InChIInChI=1S/C13H17FN2O3S/c1-7-10(14)5-9(6-11(7)15)20(17,18)16-12-4-8-2-3-13(12)19-8/h5-6,8,12-13,16H,2-4,15H2,1H3
InChIKeyCSKBRWCTWKFBBX-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.31
Rot. Bonds3

About 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 116792031) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID116792031
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC2CC3CCC2O3)cc1F
InChIInChI=1S/C13H17FN2O3S/c1-7-10(14)5-9(6-11(7)15)20(17,18)16-12-4-8-2-3-13(12)19-8/h5-6,8,12-13,16H,2-4,15H2,1H3
InChIKeyCSKBRWCTWKFBBX-UHFFFAOYSA-N
XLogP1.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-fluoro-4-methyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 116791808
3-amino-4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714763
2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106491942
3-amino-5-fluoro-4-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 116791968
3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714898
2-(methylamino)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridine-4-sulfonamide
CID 80720100
5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715264
3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791780
4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80601792
2-fluoro-5-(methylaminomethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106072741
4-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106833488
3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250336

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 116792031) is 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NC2CC3CCC2O3)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is CSKBRWCTWKFBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-7-10(14)5-9(6-11(7)15)20(17,18)16-12-4-8-2-3-13(12)19-8/h5-6,8,12-13,16H,2-4,15H2,1H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 300.36 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 116792031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).