4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide

C12H17FN2O2S — CID 113484065

IUPAC4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide
SMILESCC(CNCc1cc(C(N)=O)ccc1F)S(C)=O
InChIInChI=1S/C12H17FN2O2S/c1-8(18(2)17)6-15-7-10-5-9(12(14)16)3-4-11(10)13/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16)
InChIKeyZOEPESJAGBWVEV-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.78
Rot. Bonds6

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

4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide (PubChem CID 113484065) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide
PubChem CID113484065
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide
SMILESCC(CNCc1cc(C(N)=O)ccc1F)S(C)=O
InChIInChI=1S/C12H17FN2O2S/c1-8(18(2)17)6-15-7-10-5-9(12(14)16)3-4-11(10)13/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16)
InChIKeyZOEPESJAGBWVEV-UHFFFAOYSA-N
XLogP0.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
CID 64570943
3-[(2-ethoxypropylamino)methyl]-4-fluorobenzamide
CID 113477255
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-fluoro-3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzamide
CID 43567882
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-[(2-cyclopropylpropylamino)methyl]-3-fluorobenzamide
CID 113475198
4-fluoro-3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 79249549
4-fluoro-3-[(2-methoxyethylamino)methyl]benzamide
CID 28565646
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide
CID 114416954
4-fluoro-3-[(pentan-2-ylamino)methyl]benzamide
CID 43199111
4-fluoro-3-[(1-methoxypropan-2-ylamino)methyl]benzamide
CID 43199134

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide?
The IUPAC name of 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide (CID 113484065) is 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide.
What is the SMILES notation for 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide?
The canonical SMILES for 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide is CC(CNCc1cc(C(N)=O)ccc1F)S(C)=O.
What is the InChIKey of 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide?
The InChIKey is ZOEPESJAGBWVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-8(18(2)17)6-15-7-10-5-9(12(14)16)3-4-11(10)13/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16).
What are the key properties of 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide?
4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide has a molecular weight of 272.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide is sourced from PubChem (CID 113484065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).