4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide

C20H27NO3S — CID 113100923

IUPAC4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(OCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C20H27NO3S/c1-15-6-11-19(16(2)14-15)24-13-12-21-25(22,23)18-9-7-17(8-10-18)20(3,4)5/h6-11,14,21H,12-13H2,1-5H3
InChIKeySHDYIGVGXJRWSQ-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.96
Rot. Bonds6

About 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide

4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide (PubChem CID 113100923) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide
PubChem CID113100923
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(OCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C20H27NO3S/c1-15-6-11-19(16(2)14-15)24-13-12-21-25(22,23)18-9-7-17(8-10-18)20(3,4)5/h6-11,14,21H,12-13H2,1-5H3
InChIKeySHDYIGVGXJRWSQ-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.96
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-tert-butyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099165
methyl 5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-2-methylbenzoate
CID 100558556
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
4-amino-N-[2-(2,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157900
N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100856
1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36962696
N-[3-(2,4-dimethylphenoxy)propyl]methanesulfonamide
CID 20661102
N-[2-(2,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 113100921
N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102633
2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide
CID 154859485
4-methoxy-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113101876

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide (CID 113100923) is 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide is Cc1ccc(OCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is SHDYIGVGXJRWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-15-6-11-19(16(2)14-15)24-13-12-21-25(22,23)18-9-7-17(8-10-18)20(3,4)5/h6-11,14,21H,12-13H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide?
4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide has a molecular weight of 361.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 113100923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).