N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide

C21H22F4N2O2S2 — CID 21204502

IUPACN,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide
SMILESCCC(CC)(C(=O)Nc1ccc(SC(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H22F4N2O2S2/c1-3-21(4-2,17(28)26-13-5-9-15(10-6-13)30-19(22)23)18(29)27-14-7-11-16(12-8-14)31-20(24)25/h5-12,19-20H,3-4H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyKQVTUHZHOVXTDE-UHFFFAOYSA-N
MW474.55 g/mol
LogP6.70
Rot. Bonds10

About N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide

N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide (PubChem CID 21204502) has the molecular formula C21H22F4N2O2S2 and a molecular weight of 474.55 g/mol. Its IUPAC name is N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide.

Molecular Properties

Compound NameN,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide
PubChem CID21204502
Molecular FormulaC21H22F4N2O2S2
Molecular Weight474.55 g/mol
Exact Mass474.11
IUPAC NameN,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide
SMILESCCC(CC)(C(=O)Nc1ccc(SC(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H22F4N2O2S2/c1-3-21(4-2,17(28)26-13-5-9-15(10-6-13)30-19(22)23)18(29)27-14-7-11-16(12-8-14)31-20(24)25/h5-12,19-20H,3-4H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyKQVTUHZHOVXTDE-UHFFFAOYSA-N
XLogP6.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide?
The IUPAC name of N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide (CID 21204502) is N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide.
What is the SMILES notation for N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide?
The canonical SMILES for N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide is CCC(CC)(C(=O)Nc1ccc(SC(F)F)cc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide?
The InChIKey is KQVTUHZHOVXTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2S2/c1-3-21(4-2,17(28)26-13-5-9-15(10-6-13)30-19(22)23)18(29)27-14-7-11-16(12-8-14)31-20(24)25/h5-12,19-20H,3-4H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide?
N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide has a molecular weight of 474.55 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2,2-diethylpropanediamide is sourced from PubChem (CID 21204502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).