4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide

C17H21FN2O2S — CID 119126948

IUPAC4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(CNCc2ccc(S(=O)(=O)N(C)C)cc2)cc1F
InChIInChI=1S/C17H21FN2O2S/c1-13-4-5-15(10-17(13)18)12-19-11-14-6-8-16(9-7-14)23(21,22)20(2)3/h4-10,19H,11-12H2,1-3H3
InChIKeyPXVFFAAFNWXJRF-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.67
Rot. Bonds6

About 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide

4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 119126948) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID119126948
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(CNCc2ccc(S(=O)(=O)N(C)C)cc2)cc1F
InChIInChI=1S/C17H21FN2O2S/c1-13-4-5-15(10-17(13)18)12-19-11-14-6-8-16(9-7-14)23(21,22)20(2)3/h4-10,19H,11-12H2,1-3H3
InChIKeyPXVFFAAFNWXJRF-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 119121752
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111852955
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
2-[(3-fluoro-4-methylphenyl)methyl]-1,1-dimethylhydrazine
CID 83004165
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847287
1-N-[(3-fluoro-4-methylphenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 63646570
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904534
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide
CID 119113191
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 47038741

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide (CID 119126948) is 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide is Cc1ccc(CNCc2ccc(S(=O)(=O)N(C)C)cc2)cc1F.
What is the InChIKey of 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PXVFFAAFNWXJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-13-4-5-15(10-17(13)18)12-19-11-14-6-8-16(9-7-14)23(21,22)20(2)3/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 336.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 119126948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).