N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide

C19H25NO3S — CID 113100789

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCOc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C19H25NO3S/c1-13-11-16(4)19(17(5)12-13)24(21,22)20-9-10-23-18-14(2)7-6-8-15(18)3/h6-8,11-12,20H,9-10H2,1-5H3
InChIKeyITJPUVTYEHAILB-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.59
Rot. Bonds6

About N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide

N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 113100789) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID113100789
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCOc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C19H25NO3S/c1-13-11-16(4)19(17(5)12-13)24(21,22)20-9-10-23-18-14(2)7-6-8-15(18)3/h6-8,11-12,20H,9-10H2,1-5H3
InChIKeyITJPUVTYEHAILB-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-ethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 113100044
N-[2-(4-fluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 30365742
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113100790
N-[2-(2,4-difluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 113102398
2,5-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101162
N-[2-(2,3-dimethylphenoxy)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113100959
3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101160
2-(2,6-dimethylphenoxy)ethylhydrazine
CID 82125287
N-(3-hydroxy-4-methoxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 103876049
N-[2-(2,3-dimethylphenoxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113100965
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide (CID 113100789) is N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCOc2c(C)cccc2C)c(C)c1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is ITJPUVTYEHAILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-13-11-16(4)19(17(5)12-13)24(21,22)20-9-10-23-18-14(2)7-6-8-15(18)3/h6-8,11-12,20H,9-10H2,1-5H3.
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 347.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 113100789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).