N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide

C16H19NO3S2 — CID 49237977

IUPACN-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1
InChIInChI=1S/C16H19NO3S2/c1-13-4-3-5-14(12-13)20-11-10-17-22(18,19)16-8-6-15(21-2)7-9-16/h3-9,12,17H,10-11H2,1-2H3
InChIKeyWCXIWHDZBKDHMP-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide

N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide (PubChem CID 49237977) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide
PubChem CID49237977
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1
InChIInChI=1S/C16H19NO3S2/c1-13-4-3-5-14(12-13)20-11-10-17-22(18,19)16-8-6-15(21-2)7-9-16/h3-9,12,17H,10-11H2,1-2H3
InChIKeyWCXIWHDZBKDHMP-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
4-tert-butyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099165
4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099147
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
N-[2-(3-ethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113100033
N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 30365872
4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419
N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide
CID 30365901
4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide
CID 2216743
2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 94867300
methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 31769281

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide (CID 49237977) is N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is WCXIWHDZBKDHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-13-4-3-5-14(12-13)20-11-10-17-22(18,19)16-8-6-15(21-2)7-9-16/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide?
N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 337.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 49237977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).