N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C16H19F3N4O3S — CID 56548352

IUPACN-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCc1cnn(CCCNC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H19F3N4O3S/c1-12-9-21-23(11-12)7-3-6-20-15(24)10-22-27(25,26)14-5-2-4-13(8-14)16(17,18)19/h2,4-5,8-9,11,22H,3,6-7,10H2,1H3,(H,20,24)
InChIKeyYIUSBWOHIOAKAA-UHFFFAOYSA-N
MW404.41 g/mol
LogP1.70
Rot. Bonds8

About N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 56548352) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
PubChem CID56548352
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC NameN-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESCc1cnn(CCCNC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H19F3N4O3S/c1-12-9-21-23(11-12)7-3-6-20-15(24)10-22-27(25,26)14-5-2-4-13(8-14)16(17,18)19/h2,4-5,8-9,11,22H,3,6-7,10H2,1H3,(H,20,24)
InChIKeyYIUSBWOHIOAKAA-UHFFFAOYSA-N
XLogP1.70
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.70
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-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 56548352) is N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is Cc1cnn(CCCNC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The InChIKey is YIUSBWOHIOAKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-12-9-21-23(11-12)7-3-6-20-15(24)10-22-27(25,26)14-5-2-4-13(8-14)16(17,18)19/h2,4-5,8-9,11,22H,3,6-7,10H2,1H3,(H,20,24).
What are the key properties of N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 404.41 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 56548352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).