N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide

C18H20F3N3O3S — CID 57389218

IUPACN-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
SMILESCC(C)(C(=O)NCCNc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H20F3N3O3S/c1-17(2,16(25)23-11-10-22-14-6-4-3-5-7-14)28(26,27)15-9-8-13(12-24-15)18(19,20)21/h3-9,12,22H,10-11H2,1-2H3,(H,23,25)
InChIKeyXTOPRIYQUIKIIS-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.88
Rot. Bonds7

About N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide

N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide (PubChem CID 57389218) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
PubChem CID57389218
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC NameN-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
SMILESCC(C)(C(=O)NCCNc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H20F3N3O3S/c1-17(2,16(25)23-11-10-22-14-6-4-3-5-7-14)28(26,27)15-9-8-13(12-24-15)18(19,20)21/h3-9,12,22H,10-11H2,1-2H3,(H,23,25)
InChIKeyXTOPRIYQUIKIIS-UHFFFAOYSA-N
XLogP2.88
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.88
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 N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The IUPAC name of N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide (CID 57389218) is N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide.
What is the SMILES notation for N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The canonical SMILES for N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide is CC(C)(C(=O)NCCNc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The InChIKey is XTOPRIYQUIKIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-17(2,16(25)23-11-10-22-14-6-4-3-5-7-14)28(26,27)15-9-8-13(12-24-15)18(19,20)21/h3-9,12,22H,10-11H2,1-2H3,(H,23,25).
What are the key properties of N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide has a molecular weight of 415.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinoethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide is sourced from PubChem (CID 57389218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).