N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide

C13H16F2N2O3S — CID 103740722

IUPACN-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
SMILESCCSCCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3S/c1-3-21-7-6-8(2)16-13(18)11-9(14)4-5-10(12(11)15)17(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyUZAIFGKWHDKCCX-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.13
Rot. Bonds7

About N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide

N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide (PubChem CID 103740722) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
PubChem CID103740722
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
SMILESCCSCCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3S/c1-3-21-7-6-8(2)16-13(18)11-9(14)4-5-10(12(11)15)17(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyUZAIFGKWHDKCCX-UHFFFAOYSA-N
XLogP3.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 103916598
N-(1-aminobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 79772922
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 107123118
2,6-difluoro-3-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 79758317
2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 107123180
4-bromo-N-(4-ethylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115666720
(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 79773251

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide (CID 103740722) is N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide is CCSCCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide?
The InChIKey is UZAIFGKWHDKCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-3-21-7-6-8(2)16-13(18)11-9(14)4-5-10(12(11)15)17(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide?
N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide has a molecular weight of 318.35 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 103740722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).