2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

C20H22F3NO3S — CID 67991859

IUPAC2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO3S/c1-19(2,18(25)24-14-6-9-15-7-4-3-5-8-15)28(26,27)17-12-10-16(11-13-17)20(21,22)23/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H,24,25)
InChIKeyQSMUEFKYRNFGAW-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.01
Rot. Bonds7

About 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 67991859) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID67991859
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO3S/c1-19(2,18(25)24-14-6-9-15-7-4-3-5-8-15)28(26,27)17-12-10-16(11-13-17)20(21,22)23/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H,24,25)
InChIKeyQSMUEFKYRNFGAW-UHFFFAOYSA-N
XLogP4.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 67991859) is 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is CC(C)(C(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is QSMUEFKYRNFGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c1-19(2,18(25)24-14-6-9-15-7-4-3-5-8-15)28(26,27)17-12-10-16(11-13-17)20(21,22)23/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H,24,25).
What are the key properties of 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 413.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 67991859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).