4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide

C21H22F3NO3S — CID 16723812

IUPAC4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide
SMILESC=CC(OCc1ccccc1)N(CC(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22F3NO3S/c1-4-20(28-15-18-8-6-5-7-9-18)25(14-17(3)21(22,23)24)29(26,27)19-12-10-16(2)11-13-19/h4-13,20H,1,3,14-15H2,2H3
InChIKeyXQCFONDYYMZKMJ-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.83
Rot. Bonds9

About 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide

4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide (PubChem CID 16723812) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide
PubChem CID16723812
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide
SMILESC=CC(OCc1ccccc1)N(CC(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22F3NO3S/c1-4-20(28-15-18-8-6-5-7-9-18)25(14-17(3)21(22,23)24)29(26,27)19-12-10-16(2)11-13-19/h4-13,20H,1,3,14-15H2,2H3
InChIKeyXQCFONDYYMZKMJ-UHFFFAOYSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]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-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide (CID 16723812) is 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide is C=CC(OCc1ccccc1)N(CC(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide?
The InChIKey is XQCFONDYYMZKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-4-20(28-15-18-8-6-5-7-9-18)25(14-17(3)21(22,23)24)29(26,27)19-12-10-16(2)11-13-19/h4-13,20H,1,3,14-15H2,2H3.
What are the key properties of 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide?
4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide has a molecular weight of 425.47 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 16723812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).