3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide

C12H16F2N2O2S — CID 107121447

IUPAC3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
SMILESCC(CCS(C)=O)NC(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C12H16F2N2O2S/c1-7(3-4-19(2)18)16-12(17)9-5-8(13)6-10(15)11(9)14/h5-7H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyCTHSHDIBFOIVPL-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.43
Rot. Bonds5

About 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide

3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide (PubChem CID 107121447) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
PubChem CID107121447
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
SMILESCC(CCS(C)=O)NC(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C12H16F2N2O2S/c1-7(3-4-19(2)18)16-12(17)9-5-8(13)6-10(15)11(9)14/h5-7H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyCTHSHDIBFOIVPL-UHFFFAOYSA-N
XLogP1.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,5-difluoro-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 107121140
2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493375
2-amino-3-fluoro-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
CID 105387484
methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate
CID 107120864
3-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-2,5-difluorobenzamide
CID 107120558
3-amino-2,5-difluoro-N-hexan-3-ylbenzamide
CID 107120973
3-amino-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2,5-difluorobenzamide
CID 107121548
3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493365
2-amino-5-chloro-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
CID 114924604
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 115687743
3-amino-2,5-difluoro-N-(4-hydroxypentyl)benzamide
CID 114145958
3-amino-2,5-difluoro-N-[1-(2-methylphenyl)ethyl]benzamide
CID 107120653

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide?
The IUPAC name of 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide (CID 107121447) is 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide.
What is the SMILES notation for 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide?
The canonical SMILES for 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide is CC(CCS(C)=O)NC(=O)c1cc(F)cc(N)c1F.
What is the InChIKey of 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide?
The InChIKey is CTHSHDIBFOIVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-7(3-4-19(2)18)16-12(17)9-5-8(13)6-10(15)11(9)14/h5-7H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide?
3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide has a molecular weight of 290.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide is sourced from PubChem (CID 107121447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).