2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C11H14F4N2O2S — CID 79190551

IUPAC2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H14F4N2O2S/c1-16-7-8-2-3-10(9(12)6-8)20(18,19)17-5-4-11(13,14)15/h2-3,6,16-17H,4-5,7H2,1H3
InChIKeyDVWMCGAOIMRRBO-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.78
Rot. Bonds6

About 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 79190551) has the molecular formula C11H14F4N2O2S and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID79190551
Molecular FormulaC11H14F4N2O2S
Molecular Weight314.30 g/mol
Exact Mass314.07
IUPAC Name2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H14F4N2O2S/c1-16-7-8-2-3-10(9(12)6-8)20(18,19)17-5-4-11(13,14)15/h2-3,6,16-17H,4-5,7H2,1H3
InChIKeyDVWMCGAOIMRRBO-UHFFFAOYSA-N
XLogP1.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 102704604
2-fluoro-4-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79187804
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106085441
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
N-[2-(diethylamino)ethyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106034982
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085387
2-fluoro-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106030969
2-fluoro-4-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424004
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79180054
2-fluoro-N-[(1-methoxycyclobutyl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106091008

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 79190551) is 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCCC(F)(F)F)c(F)c1.
What is the InChIKey of 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is DVWMCGAOIMRRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O2S/c1-16-7-8-2-3-10(9(12)6-8)20(18,19)17-5-4-11(13,14)15/h2-3,6,16-17H,4-5,7H2,1H3.
What are the key properties of 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 314.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 79190551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).