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

C13H21FN2O2S — CID 106079096

IUPAC5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(CN)ccc1F)C(C)(C)C
InChIInChI=1S/C13H21FN2O2S/c1-9(13(2,3)4)16-19(17,18)12-7-10(8-15)5-6-11(12)14/h5-7,9,16H,8,15H2,1-4H3
InChIKeyMMYZEULFOVWQBJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.00
Rot. Bonds4

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

5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 106079096) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
PubChem CID106079096
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(CN)ccc1F)C(C)(C)C
InChIInChI=1S/C13H21FN2O2S/c1-9(13(2,3)4)16-19(17,18)12-7-10(8-15)5-6-11(12)14/h5-7,9,16H,8,15H2,1-4H3
InChIKeyMMYZEULFOVWQBJ-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106079153
5-(aminomethyl)-N-(1-cyclopentylethyl)-2-fluorobenzenesulfonamide
CID 106066036
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-fluorobenzenesulfonamide
CID 106054235
5-(aminomethyl)-2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 106003394
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106084609
5-(aminomethyl)-2-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051346
5-(aminomethyl)-2-fluoro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068482
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106029984
4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395
N-[(2R)-1-aminopropan-2-yl]-2,5-difluorobenzenesulfonamide
CID 104873280
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
5-(2-aminoethyl)-N-tert-butyl-2-fluorobenzenesulfonamide
CID 28718664

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide (CID 106079096) is 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide is CC(NS(=O)(=O)c1cc(CN)ccc1F)C(C)(C)C.
What is the InChIKey of 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is MMYZEULFOVWQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-9(13(2,3)4)16-19(17,18)12-7-10(8-15)5-6-11(12)14/h5-7,9,16H,8,15H2,1-4H3.
What are the key properties of 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide?
5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106079096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).