3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide

C13H19FN2O3S — CID 79552109

IUPAC3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide
SMILESCC(C)(CNCc1ccc(C(N)=O)cc1F)S(C)(=O)=O
InChIInChI=1S/C13H19FN2O3S/c1-13(2,20(3,18)19)8-16-7-10-5-4-9(12(15)17)6-11(10)14/h4-6,16H,7-8H2,1-3H3,(H2,15,17)
InChIKeyKJSHMJSQTZDECB-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.84
Rot. Bonds6

About 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide

3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide (PubChem CID 79552109) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide
PubChem CID79552109
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide
SMILESCC(C)(CNCc1ccc(C(N)=O)cc1F)S(C)(=O)=O
InChIInChI=1S/C13H19FN2O3S/c1-13(2,20(3,18)19)8-16-7-10-5-4-9(12(15)17)6-11(10)14/h4-6,16H,7-8H2,1-3H3,(H2,15,17)
InChIKeyKJSHMJSQTZDECB-UHFFFAOYSA-N
XLogP0.84
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 103816354
4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
CID 43566993
3-fluoro-4-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]benzamide
CID 43567385
4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
CID 28583705
3-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzamide
CID 79357949
3-fluoro-4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]benzamide
CID 64549762
4-[(2,2-dimethylpropylamino)methyl]-3-methylbenzamide
CID 114479983
4-[(2-cyclopropylpropylamino)methyl]-3-fluorobenzamide
CID 113475198
3-fluoro-4-[[(3-methyl-2-pyridinyl)methylamino]methyl]benzamide
CID 63306626
N-[(5-fluoro-2-methylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115968243
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide?
The IUPAC name of 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide (CID 79552109) is 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide?
The canonical SMILES for 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide is CC(C)(CNCc1ccc(C(N)=O)cc1F)S(C)(=O)=O.
What is the InChIKey of 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide?
The InChIKey is KJSHMJSQTZDECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-13(2,20(3,18)19)8-16-7-10-5-4-9(12(15)17)6-11(10)14/h4-6,16H,7-8H2,1-3H3,(H2,15,17).
What are the key properties of 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide?
3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide has a molecular weight of 302.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide is sourced from PubChem (CID 79552109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).