4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide

C12H16F2N2OS — CID 119507253

IUPAC4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide
SMILESCCNCCNC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2OS/c1-2-15-7-8-16-11(17)9-3-5-10(6-4-9)18-12(13)14/h3-6,12,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyXUWWIPKEHKAJSG-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.34
Rot. Bonds7

About 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide

4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide (PubChem CID 119507253) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide
PubChem CID119507253
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide
SMILESCCNCCNC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2OS/c1-2-15-7-8-16-11(17)9-3-5-10(6-4-9)18-12(13)14/h3-6,12,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyXUWWIPKEHKAJSG-UHFFFAOYSA-N
XLogP2.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide
CID 111429189
N-[2-[[4-(difluoromethylsulfanyl)benzoyl]amino]ethyl]-2-hydroxybenzamide
CID 60572220
4-N-[2-(ethylamino)ethyl]benzene-1,4-dicarboxamide;hydrochloride
CID 119508553
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide
CID 125143860
1-N-[2-(ethylamino)ethyl]-4-N,4-N-dimethylbenzene-1,4-dicarboxamide;hydrochloride
CID 119508865
N-[2-(ethylamino)ethyl]-4-(phenylsulfanylmethyl)benzamide
CID 119509159
4-[[4-(difluoromethylsulfanyl)benzoyl]amino]-N,N-diethylbenzamide
CID 24617722
4-(difluoromethylsulfanyl)-N-(5-methylhexan-2-yl)benzamide
CID 134055978
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 119221139
4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392818
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 119225433

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide (CID 119507253) is 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide is CCNCCNC(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide?
The InChIKey is XUWWIPKEHKAJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-2-15-7-8-16-11(17)9-3-5-10(6-4-9)18-12(13)14/h3-6,12,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide?
4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide has a molecular weight of 274.34 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide is sourced from PubChem (CID 119507253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).