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

C17H21NO3S — CID 2194885

IUPACN-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C17H21NO3S/c1-13-5-8-16(9-6-13)22(19,20)18-10-11-21-17-12-14(2)4-7-15(17)3/h4-9,12,18H,10-11H2,1-3H3
InChIKeyGCPQDKZOEQZQCU-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.97
Rot. Bonds6

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

N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide (PubChem CID 2194885) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide
PubChem CID2194885
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C17H21NO3S/c1-13-5-8-16(9-6-13)22(19,20)18-10-11-21-17-12-14(2)4-7-15(17)3/h4-9,12,18H,10-11H2,1-3H3
InChIKeyGCPQDKZOEQZQCU-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide (CID 2194885) is N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is GCPQDKZOEQZQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-5-8-16(9-6-13)22(19,20)18-10-11-21-17-12-14(2)4-7-15(17)3/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide?
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 2.97, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2194885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).