3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide

C13H19FN2O4S — CID 82847480

IUPAC3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O4S/c1-10(2)5-3-4-8-15-21(19,20)11-6-7-13(16(17)18)12(14)9-11/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyGVUGNNQXEWCFDO-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.84
Rot. Bonds8

About 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide

3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide (PubChem CID 82847480) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
PubChem CID82847480
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O4S/c1-10(2)5-3-4-8-15-21(19,20)11-6-7-13(16(17)18)12(14)9-11/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyGVUGNNQXEWCFDO-UHFFFAOYSA-N
XLogP2.84
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.84
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

3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844848
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
3-fluoro-N-[2-(2-methoxyethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 82847101
N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide
CID 120583734

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide (CID 82847480) is 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide is CC(C)CCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide?
The InChIKey is GVUGNNQXEWCFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-10(2)5-3-4-8-15-21(19,20)11-6-7-13(16(17)18)12(14)9-11/h6-7,9-10,15H,3-5,8H2,1-2H3.
What are the key properties of 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide?
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82847480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).