3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide

C19H25NO3S — CID 113101160

IUPAC3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOc2c(C)ccc(C)c2C)cc1C
InChIInChI=1S/C19H25NO3S/c1-13-8-9-18(12-16(13)4)24(21,22)20-10-11-23-19-15(3)7-6-14(2)17(19)5/h6-9,12,20H,10-11H2,1-5H3
InChIKeyAPAMFRJYRWJCOA-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.59
Rot. Bonds6

About 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide

3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide (PubChem CID 113101160) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
PubChem CID113101160
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOc2c(C)ccc(C)c2C)cc1C
InChIInChI=1S/C19H25NO3S/c1-13-8-9-18(12-16(13)4)24(21,22)20-10-11-23-19-15(3)7-6-14(2)17(19)5/h6-9,12,20H,10-11H2,1-5H3
InChIKeyAPAMFRJYRWJCOA-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

4-methoxy-3-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101166
N-[2-(2,3-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100958
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100856
2,5-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101162
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113100790
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
2-[2-(dimethylsulfamoylamino)ethoxy]-1,3,4-trimethylbenzene
CID 113101153
2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79457362
4-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113102776
4-amino-N-[2-(3,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157907
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide (CID 113101160) is 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOc2c(C)ccc(C)c2C)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is APAMFRJYRWJCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-13-8-9-18(12-16(13)4)24(21,22)20-10-11-23-19-15(3)7-6-14(2)17(19)5/h6-9,12,20H,10-11H2,1-5H3.
What are the key properties of 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide?
3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide 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 3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 113101160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).