N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide

C18H23NO3S — CID 113100856

IUPACN-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(OCCNS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H23NO3S/c1-13-5-6-15(3)18(11-13)22-10-9-19-23(20,21)17-8-7-14(2)16(4)12-17/h5-8,11-12,19H,9-10H2,1-4H3
InChIKeyYXABWCCZPTWGFH-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.28
Rot. Bonds6

About N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide

N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 113100856) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID113100856
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC NameN-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(OCCNS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H23NO3S/c1-13-5-6-15(3)18(11-13)22-10-9-19-23(20,21)17-8-7-14(2)16(4)12-17/h5-8,11-12,19H,9-10H2,1-4H3
InChIKeyYXABWCCZPTWGFH-UHFFFAOYSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.28
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-amino-N-[2-(2,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157900
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853
N-[2-(2,3-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100958
3-chloro-N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102892
N-[2-(2,5-dimethylphenoxy)ethyl]ethanesulfonamide
CID 113100852
3,4-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101160
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-[2-(2,5-dimethylphenoxy)ethyl]-5-ethylthiophene-2-sulfonamide
CID 113100868
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 113100923
methyl 5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-2-methylbenzoate
CID 100558556
3,4-dimethyl-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 113102271

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide (CID 113100856) is N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(C)c(OCCNS(=O)(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is YXABWCCZPTWGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-5-6-15(3)18(11-13)22-10-9-19-23(20,21)17-8-7-14(2)16(4)12-17/h5-8,11-12,19H,9-10H2,1-4H3.
What are the key properties of N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide?
N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 333.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 113100856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).