4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C12H16F4N2O2S — CID 81428139

IUPAC4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCC(F)(F)F)cc(C)c1F
InChIInChI=1S/C12H16F4N2O2S/c1-8-5-10(6-9(7-17-2)11(8)13)21(19,20)18-4-3-12(14,15)16/h5-6,17-18H,3-4,7H2,1-2H3
InChIKeyGIEQHYVIQNWGAG-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.08
Rot. Bonds6

About 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 81428139) has the molecular formula C12H16F4N2O2S and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID81428139
Molecular FormulaC12H16F4N2O2S
Molecular Weight328.33 g/mol
Exact Mass328.09
IUPAC Name4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCC(F)(F)F)cc(C)c1F
InChIInChI=1S/C12H16F4N2O2S/c1-8-5-10(6-9(7-17-2)11(8)13)21(19,20)18-4-3-12(14,15)16/h5-6,17-18H,3-4,7H2,1-2H3
InChIKeyGIEQHYVIQNWGAG-UHFFFAOYSA-N
XLogP2.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077620
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071747
4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81434734
4-fluoro-3-methyl-N-propyl-5-(propylaminomethyl)benzenesulfonamide
CID 81435327
3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide
CID 81435112
4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093342
4-fluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106080738
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515200
3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81434826
4-fluoro-N-hexan-3-yl-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055480
4-fluoro-N,3-dimethyl-5-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 81435959
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 106082078

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 81428139) is 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCCC(F)(F)F)cc(C)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is GIEQHYVIQNWGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2S/c1-8-5-10(6-9(7-17-2)11(8)13)21(19,20)18-4-3-12(14,15)16/h5-6,17-18H,3-4,7H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 328.33 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 81428139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).