2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide

C12H14F2N2O3S — CID 107122292

IUPAC2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
SMILESCSCCC(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O3S/c1-7(3-4-20-2)15-12(17)9-5-8(13)6-10(11(9)14)16(18)19/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyNNTBWLBDXJDJCA-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.74
Rot. Bonds6

About 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide

2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide (PubChem CID 107122292) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
PubChem CID107122292
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
SMILESCSCCC(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O3S/c1-7(3-4-20-2)15-12(17)9-5-8(13)6-10(11(9)14)16(18)19/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyNNTBWLBDXJDJCA-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

3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636168
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2-bromo-5-fluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115636187

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide (CID 107122292) is 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide is CSCCC(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is NNTBWLBDXJDJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-7(3-4-20-2)15-12(17)9-5-8(13)6-10(11(9)14)16(18)19/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
2,5-difluoro-N-(4-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 2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107122292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).