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

C12H14F2N2O3S — CID 115636184

IUPAC4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
SMILESCSCCC(C)NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O3S/c1-7(3-4-20-2)15-12(17)8-5-9(13)10(14)6-11(8)16(18)19/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyPKIGCFQTNJEWIQ-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.74
Rot. Bonds6

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

4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide (PubChem CID 115636184) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
PubChem CID115636184
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
SMILESCSCCC(C)NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O3S/c1-7(3-4-20-2)15-12(17)8-5-9(13)10(14)6-11(8)16(18)19/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyPKIGCFQTNJEWIQ-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

2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636168
4,5-difluoro-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115902025
5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
CID 55043102
5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
CID 62152144
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
CID 106354586
N-butan-2-yl-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236101
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide (CID 115636184) is 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide is CSCCC(C)NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is PKIGCFQTNJEWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-7(3-4-20-2)15-12(17)8-5-9(13)10(14)6-11(8)16(18)19/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-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 4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 115636184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).