N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C17H21F3N4O3S — CID 78780752

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCc1cc(C)n(CCCNC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H21F3N4O3S/c1-12-9-13(2)24(23-12)8-4-7-21-16(25)11-22-28(26,27)15-6-3-5-14(10-15)17(18,19)20/h3,5-6,9-10,22H,4,7-8,11H2,1-2H3,(H,21,25)
InChIKeyHEIKQGNZIPVFAE-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.00
Rot. Bonds8

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 78780752) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
PubChem CID78780752
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCc1cc(C)n(CCCNC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H21F3N4O3S/c1-12-9-13(2)24(23-12)8-4-7-21-16(25)11-22-28(26,27)15-6-3-5-14(10-15)17(18,19)20/h3,5-6,9-10,22H,4,7-8,11H2,1-2H3,(H,21,25)
InChIKeyHEIKQGNZIPVFAE-UHFFFAOYSA-N
XLogP2.00
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.00
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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Related Compounds

N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55547144
4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119170505
N-(2-ethylsulfonylethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56550783
N-[4-(4-methylpiperidin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548903
N-[2-(ethylamino)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 119509116
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-[3-(4-methoxyphenyl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548668
N-[2-(2,6-difluorophenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56549006
N-[2-methyl-2-(3-methylphenyl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548155
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530879
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55520288
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19333996

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 78780752) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is Cc1cc(C)n(CCCNC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The InChIKey is HEIKQGNZIPVFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-12-9-13(2)24(23-12)8-4-7-21-16(25)11-22-28(26,27)15-6-3-5-14(10-15)17(18,19)20/h3,5-6,9-10,22H,4,7-8,11H2,1-2H3,(H,21,25).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 418.44 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 78780752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).