3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide

C12H19FN2O2S — CID 104827294

IUPAC3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(N)cc(F)c1)C(C)(C)C
InChIInChI=1S/C12H19FN2O2S/c1-8(12(2,3)4)15-18(16,17)11-6-9(13)5-10(14)7-11/h5-8,15H,14H2,1-4H3
InChIKeyLGNSWVYPCVLDGL-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.12
Rot. Bonds3

About 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide

3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide (PubChem CID 104827294) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide
PubChem CID104827294
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(N)cc(F)c1)C(C)(C)C
InChIInChI=1S/C12H19FN2O2S/c1-8(12(2,3)4)15-18(16,17)11-6-9(13)5-10(14)7-11/h5-8,15H,14H2,1-4H3
InChIKeyLGNSWVYPCVLDGL-UHFFFAOYSA-N
XLogP2.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25042571
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626124
3-amino-5-fluoro-N-(1-piperidin-1-ylpropan-2-yl)benzenesulfonamide
CID 63322579
3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 104827361
4-amino-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 113457653
3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine
CID 104827432
3-amino-5-fluoro-N-(1-pyrazol-1-ylpropan-2-yl)benzenesulfonamide
CID 63322842
3-amino-5-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006576
3-amino-5-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758401
3-amino-5-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 63322492
3-amino-5-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66092430
1-(3-amino-5-fluorophenyl)sulfonyl-3-methylurea
CID 116646026

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide (CID 104827294) is 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide is CC(NS(=O)(=O)c1cc(N)cc(F)c1)C(C)(C)C.
What is the InChIKey of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide?
The InChIKey is LGNSWVYPCVLDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-8(12(2,3)4)15-18(16,17)11-6-9(13)5-10(14)7-11/h5-8,15H,14H2,1-4H3.
What are the key properties of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide?
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzenesulfonamide is sourced from PubChem (CID 104827294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).