2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide

C12H14F2N2O3S — CID 103916598

IUPAC2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
SMILESCCC(CSC)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O3S/c1-3-7(6-20-2)15-12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5,7H,3,6H2,1-2H3,(H,15,17)
InChIKeyZBYPRFBITPCEJK-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.74
Rot. Bonds6

About 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide

2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide (PubChem CID 103916598) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
PubChem CID103916598
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
SMILESCCC(CSC)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O3S/c1-3-7(6-20-2)15-12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5,7H,3,6H2,1-2H3,(H,15,17)
InChIKeyZBYPRFBITPCEJK-UHFFFAOYSA-N
XLogP2.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 79772922
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
4,5-difluoro-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115902025
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 103740722
2-fluoro-6-hydroxy-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 104918352
(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 79773251
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide (CID 103916598) is 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide is CCC(CSC)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is ZBYPRFBITPCEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-3-7(6-20-2)15-12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5,7H,3,6H2,1-2H3,(H,15,17).
What are the key properties of 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 304.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 103916598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).