3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide

C21H27F3N2O4S — CID 23323127

IUPAC3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESCOc1ccc(CCCNCCCS(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H27F3N2O4S/c1-29-19-10-9-16(14-20(19)30-2)6-4-11-25-12-5-13-31(27,28)26-18-8-3-7-17(15-18)21(22,23)24/h3,7-10,14-15,25-26H,4-6,11-13H2,1-2H3
InChIKeyQGKIMKUQVUBHPH-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.08
Rot. Bonds12

About 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide

3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide (PubChem CID 23323127) has the molecular formula C21H27F3N2O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide
PubChem CID23323127
Molecular FormulaC21H27F3N2O4S
Molecular Weight460.52 g/mol
Exact Mass460.16
IUPAC Name3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESCOc1ccc(CCCNCCCS(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H27F3N2O4S/c1-29-19-10-9-16(14-20(19)30-2)6-4-11-25-12-5-13-31(27,28)26-18-8-3-7-17(15-18)21(22,23)24/h3,7-10,14-15,25-26H,4-6,11-13H2,1-2H3
InChIKeyQGKIMKUQVUBHPH-UHFFFAOYSA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide (CID 23323127) is 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide is COc1ccc(CCCNCCCS(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The InChIKey is QGKIMKUQVUBHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4S/c1-29-19-10-9-16(14-20(19)30-2)6-4-11-25-12-5-13-31(27,28)26-18-8-3-7-17(15-18)21(22,23)24/h3,7-10,14-15,25-26H,4-6,11-13H2,1-2H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide?
3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide has a molecular weight of 460.52 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)propylamino]-N-[3-(trifluoromethyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 23323127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).