N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide

C21H37NO2S — CID 19682365

IUPACN,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
SMILESCCCCCCN(CCCCCC)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H37NO2S/c1-6-8-10-12-14-22(15-13-11-9-7-2)25(23,24)21-19(4)16-18(3)17-20(21)5/h16-17H,6-15H2,1-5H3
InChIKeyAEIHGEPLXFAFED-UHFFFAOYSA-N
MW367.60 g/mol
LogP5.76
Rot. Bonds12

About N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide

N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide (PubChem CID 19682365) has the molecular formula C21H37NO2S and a molecular weight of 367.60 g/mol. Its IUPAC name is N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
PubChem CID19682365
Molecular FormulaC21H37NO2S
Molecular Weight367.60 g/mol
Exact Mass367.25
IUPAC NameN,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
SMILESCCCCCCN(CCCCCC)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H37NO2S/c1-6-8-10-12-14-22(15-13-11-9-7-2)25(23,24)21-19(4)16-18(3)17-20(21)5/h16-17H,6-15H2,1-5H3
InChIKeyAEIHGEPLXFAFED-UHFFFAOYSA-N
XLogP5.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide
CID 61448329
N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 61425521
N-[4-[4-[4-[4-aminobutyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 11115779
4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 69170687
2,4,6-trimethyl-N-[3-[(2,4,6-trimethylphenyl)sulfonyl-[3-[(2,4,6-trimethylphenyl)sulfonyl-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]propyl]amino]propyl]benzenesulfonamide
CID 10056638
N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776101
4-amino-N-butyl-N-ethyl-2,6-dimethylbenzenesulfonamide
CID 79589441
N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 11341646
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
methyl 2-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 3101202
3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62826868
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide (CID 19682365) is N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide is CCCCCCN(CCCCCC)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is AEIHGEPLXFAFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2S/c1-6-8-10-12-14-22(15-13-11-9-7-2)25(23,24)21-19(4)16-18(3)17-20(21)5/h16-17H,6-15H2,1-5H3.
What are the key properties of N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide?
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 367.60 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 19682365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).