N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide

C13H21NO3S — CID 47121840

IUPACN-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide
SMILESCC(C)(C)c1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO3S/c1-13(2,3)11-5-7-12(8-6-11)17-10-9-14-18(4,15)16/h5-8,14H,9-10H2,1-4H3
InChIKeyYBQLXSIHLWEISB-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.91
Rot. Bonds5

About N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide

N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide (PubChem CID 47121840) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide
PubChem CID47121840
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide
SMILESCC(C)(C)c1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO3S/c1-13(2,3)11-5-7-12(8-6-11)17-10-9-14-18(4,15)16/h5-8,14H,9-10H2,1-4H3
InChIKeyYBQLXSIHLWEISB-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide 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-(4-tert-butylphenoxy)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide (CID 47121840) is N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide is CC(C)(C)c1ccc(OCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide?
The InChIKey is YBQLXSIHLWEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-13(2,3)11-5-7-12(8-6-11)17-10-9-14-18(4,15)16/h5-8,14H,9-10H2,1-4H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide?
N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]methanesulfonamide is sourced from PubChem (CID 47121840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).