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

C17H18F3NO4S — CID 30867123

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(C)cc(OCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3NO4S/c1-12-9-13(2)11-15(10-12)24-8-7-21-26(22,23)16-5-3-14(4-6-16)25-17(18,19)20/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeyIXLRRQSVINPCHP-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.56
Rot. Bonds7

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

N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 30867123) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID30867123
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(C)cc(OCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3NO4S/c1-12-9-13(2)11-15(10-12)24-8-7-21-26(22,23)16-5-3-14(4-6-16)25-17(18,19)20/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeyIXLRRQSVINPCHP-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 30867123) is N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1cc(C)cc(OCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IXLRRQSVINPCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S/c1-12-9-13(2)11-15(10-12)24-8-7-21-26(22,23)16-5-3-14(4-6-16)25-17(18,19)20/h3-6,9-11,21H,7-8H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 389.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 30867123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).