4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide

C13H18F3NO3S — CID 162409118

IUPAC4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCC(C)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-10(13(14,15)16)4-3-9-17-21(18,19)12-7-5-11(20-2)6-8-12/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyRKQWWENUTPXQMR-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.95
Rot. Bonds7

About 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide

4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide (PubChem CID 162409118) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide
PubChem CID162409118
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCC(C)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-10(13(14,15)16)4-3-9-17-21(18,19)12-7-5-11(20-2)6-8-12/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyRKQWWENUTPXQMR-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)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 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide (CID 162409118) is 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCC(C)C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide?
The InChIKey is RKQWWENUTPXQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-10(13(14,15)16)4-3-9-17-21(18,19)12-7-5-11(20-2)6-8-12/h5-8,10,17H,3-4,9H2,1-2H3.
What are the key properties of 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide?
4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 162409118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).