N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C12H19F3N4O3S — CID 55750139

IUPACN-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4O3S/c1-3-23(21,22)18(2)7-4-6-16-11(20)9-19-8-5-10(17-19)12(13,14)15/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,20)
InChIKeyZUZOYELXKQFSLL-UHFFFAOYSA-N
MW356.37 g/mol
LogP0.69
Rot. Bonds8

About N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 55750139) has the molecular formula C12H19F3N4O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID55750139
Molecular FormulaC12H19F3N4O3S
Molecular Weight356.37 g/mol
Exact Mass356.11
IUPAC NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4O3S/c1-3-23(21,22)18(2)7-4-6-16-11(20)9-19-8-5-10(17-19)12(13,14)15/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,20)
InChIKeyZUZOYELXKQFSLL-UHFFFAOYSA-N
XLogP0.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
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-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 55750139) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is CCS(=O)(=O)N(C)CCCNC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is ZUZOYELXKQFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O3S/c1-3-23(21,22)18(2)7-4-6-16-11(20)9-19-8-5-10(17-19)12(13,14)15/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,20).
What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 356.37 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 55750139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).