2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide

C12H14F2N2O3S — CID 103740692

IUPAC2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
SMILESCSCCCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O3S/c1-20-7-3-2-6-15-12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyFZMWGNHCUHWWBY-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.75
Rot. Bonds7

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

2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide (PubChem CID 103740692) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
PubChem CID103740692
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
SMILESCSCCCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O3S/c1-20-7-3-2-6-15-12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyFZMWGNHCUHWWBY-UHFFFAOYSA-N
XLogP2.75
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.75
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

N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
CID 106307788
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide
CID 107299298
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide (CID 103740692) is 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide is CSCCCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide?
The InChIKey is FZMWGNHCUHWWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-20-7-3-2-6-15-12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5H,2-3,6-7H2,1H3,(H,15,17).
What are the key properties of 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide?
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide has a molecular weight of 304.32 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 103740692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).