3-nitro-N-octylbenzenesulfonamide

C14H22N2O4S — CID 19681347

IUPAC3-nitro-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4S/c1-2-3-4-5-6-7-11-15-21(19,20)14-10-8-9-13(12-14)16(17)18/h8-10,12,15H,2-7,11H2,1H3
InChIKeyDNMFNIDIZOLZLL-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.23
Rot. Bonds10

About 3-nitro-N-octylbenzenesulfonamide

3-nitro-N-octylbenzenesulfonamide (PubChem CID 19681347) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-nitro-N-octylbenzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-octylbenzenesulfonamide
PubChem CID19681347
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-nitro-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4S/c1-2-3-4-5-6-7-11-15-21(19,20)14-10-8-9-13(12-14)16(17)18/h8-10,12,15H,2-7,11H2,1H3
InChIKeyDNMFNIDIZOLZLL-UHFFFAOYSA-N
XLogP3.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.23
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-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-butoxy-3-nitrobenzenesulfonamide
CID 5152388
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-tridecylbenzenesulfonamide
CID 3514704
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
N-nonylnaphthalene-2-sulfonamide
CID 19681387
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-octylbenzenesulfonamide?
The IUPAC name of 3-nitro-N-octylbenzenesulfonamide (CID 19681347) is 3-nitro-N-octylbenzenesulfonamide.
What is the SMILES notation for 3-nitro-N-octylbenzenesulfonamide?
The canonical SMILES for 3-nitro-N-octylbenzenesulfonamide is CCCCCCCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-octylbenzenesulfonamide?
The InChIKey is DNMFNIDIZOLZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-2-3-4-5-6-7-11-15-21(19,20)14-10-8-9-13(12-14)16(17)18/h8-10,12,15H,2-7,11H2,1H3.
What are the key properties of 3-nitro-N-octylbenzenesulfonamide?
3-nitro-N-octylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-octylbenzenesulfonamide is sourced from PubChem (CID 19681347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).