N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C19H21F3N2O3S2 — CID 24817935

IUPACN-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCSc1ccccc1
InChIInChI=1S/C19H21F3N2O3S2/c20-19(21,22)16-9-4-5-10-17(16)29(26,27)24-13-11-18(25)23-12-6-14-28-15-7-2-1-3-8-15/h1-5,7-10,24H,6,11-14H2,(H,23,25)
InChIKeyFXAGUDYRFUBNED-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.67
Rot. Bonds10

About N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 24817935) has the molecular formula C19H21F3N2O3S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID24817935
Molecular FormulaC19H21F3N2O3S2
Molecular Weight446.52 g/mol
Exact Mass446.09
IUPAC NameN-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCSc1ccccc1
InChIInChI=1S/C19H21F3N2O3S2/c20-19(21,22)16-9-4-5-10-17(16)29(26,27)24-13-11-18(25)23-12-6-14-28-15-7-2-1-3-8-15/h1-5,7-10,24H,6,11-14H2,(H,23,25)
InChIKeyFXAGUDYRFUBNED-UHFFFAOYSA-N
XLogP3.67
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 24817935) is N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCSc1ccccc1.
What is the InChIKey of N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is FXAGUDYRFUBNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S2/c20-19(21,22)16-9-4-5-10-17(16)29(26,27)24-13-11-18(25)23-12-6-14-28-15-7-2-1-3-8-15/h1-5,7-10,24H,6,11-14H2,(H,23,25).
What are the key properties of N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 446.52 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 24817935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).