2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide

C19H33NO2S — CID 19681352

IUPAC2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C19H33NO2S/c1-7-8-9-10-11-12-13-20-23(21,22)19-17(5)15(3)14(2)16(4)18(19)6/h20H,7-13H2,1-6H3
InChIKeyJKOWTBJEIBQJQA-UHFFFAOYSA-N
MW339.55 g/mol
LogP4.87
Rot. Bonds9

About 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide

2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide (PubChem CID 19681352) has the molecular formula C19H33NO2S and a molecular weight of 339.55 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide
PubChem CID19681352
Molecular FormulaC19H33NO2S
Molecular Weight339.55 g/mol
Exact Mass339.22
IUPAC Name2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C19H33NO2S/c1-7-8-9-10-11-12-13-20-23(21,22)19-17(5)15(3)14(2)16(4)18(19)6/h20H,7-13H2,1-6H3
InChIKeyJKOWTBJEIBQJQA-UHFFFAOYSA-N
XLogP4.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentamethyl-N-nonylbenzenesulfonamide
CID 19681388
N-hexyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 19681252
N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 120583696
3-amino-2,6-dimethyl-N-octylbenzenesulfonamide
CID 115566101
3-amino-2,5,6-trimethyl-N-pentylbenzenesulfonamide
CID 106503609
4-fluoro-2,6-dimethyl-N-octylbenzenesulfonamide
CID 107327354
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 2804483
N-hexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43402443
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
2-amino-N-hexyl-6-methylbenzenesulfonamide
CID 61110838
N-tridecylbenzenesulfonamide
CID 3514704
N,N'-dihexadecylmethanedisulfonamide
CID 140586841

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide (CID 19681352) is 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide is CCCCCCCCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide?
The InChIKey is JKOWTBJEIBQJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2S/c1-7-8-9-10-11-12-13-20-23(21,22)19-17(5)15(3)14(2)16(4)18(19)6/h20H,7-13H2,1-6H3.
What are the key properties of 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide?
2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide has a molecular weight of 339.55 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide is sourced from PubChem (CID 19681352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).