2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide

C13H21FN2O3S — CID 106079864

IUPAC2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(F)c(S(=O)(=O)NCC(C)(C)OC)c1
InChIInChI=1S/C13H21FN2O3S/c1-13(2,19-4)9-16-20(17,18)12-7-10(8-15-3)5-6-11(12)14/h5-7,15-16H,8-9H2,1-4H3
InChIKeyITKPHRDIJPNDEM-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.25
Rot. Bonds7

About 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide

2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 106079864) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide
PubChem CID106079864
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(F)c(S(=O)(=O)NCC(C)(C)OC)c1
InChIInChI=1S/C13H21FN2O3S/c1-13(2,19-4)9-16-20(17,18)12-7-10(8-15-3)5-6-11(12)14/h5-7,15-16H,8-9H2,1-4H3
InChIKeyITKPHRDIJPNDEM-UHFFFAOYSA-N
XLogP1.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106085441
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 104760016
N-(2-ethoxypropyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106078669
2-fluoro-5-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106062919
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
2-fluoro-5-(methylaminomethyl)-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79359868
N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 106085625
2-fluoro-5-(methylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015063
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
N-(2,2-dimethylbutyl)-2,3-difluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466290
2-fluoro-5-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092820
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide (CID 106079864) is 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(F)c(S(=O)(=O)NCC(C)(C)OC)c1.
What is the InChIKey of 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is ITKPHRDIJPNDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-13(2,19-4)9-16-20(17,18)12-7-10(8-15-3)5-6-11(12)14/h5-7,15-16H,8-9H2,1-4H3.
What are the key properties of 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide?
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106079864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).