4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide

C13H19FN2O4S — CID 115421952

IUPAC4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
SMILESCCCCC(C)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19FN2O4S/c1-4-5-6-10(3)15-21(19,20)11-7-9(2)13(14)12(8-11)16(17)18/h7-8,10,15H,4-6H2,1-3H3
InChIKeyBRKJKGSLRXSMLV-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.90
Rot. Bonds7

About 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide

4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 115421952) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
PubChem CID115421952
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
SMILESCCCCC(C)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19FN2O4S/c1-4-5-6-10(3)15-21(19,20)11-7-9(2)13(14)12(8-11)16(17)18/h7-8,10,15H,4-6H2,1-3H3
InChIKeyBRKJKGSLRXSMLV-UHFFFAOYSA-N
XLogP2.90
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.90
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

4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
CID 115421268
N-hexan-2-yl-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82847825
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 103896429
4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903
4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 107856720

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide (CID 115421952) is 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide is CCCCC(C)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is BRKJKGSLRXSMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-4-5-6-10(3)15-21(19,20)11-7-9(2)13(14)12(8-11)16(17)18/h7-8,10,15H,4-6H2,1-3H3.
What are the key properties of 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide?
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).