3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

C12H14F3NO3S2 — CID 103823487

IUPAC3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCCSC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3S2/c1-2-11(17)9-4-3-5-10(8-9)21(18,19)16-6-7-20-12(13,14)15/h3-5,8,16H,2,6-7H2,1H3
InChIKeyUOQYMOZXGJSXBZ-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.81
Rot. Bonds7

About 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 103823487) has the molecular formula C12H14F3NO3S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID103823487
Molecular FormulaC12H14F3NO3S2
Molecular Weight341.38 g/mol
Exact Mass341.04
IUPAC Name3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCCSC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3S2/c1-2-11(17)9-4-3-5-10(8-9)21(18,19)16-6-7-20-12(13,14)15/h3-5,8,16H,2,6-7H2,1H3
InChIKeyUOQYMOZXGJSXBZ-UHFFFAOYSA-N
XLogP2.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
N-[2-(methylsulfamoyl)ethyl]-3-propanoylbenzenesulfonamide
CID 102675948
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103833970
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365
N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
CID 103836741

Frequently Asked Questions

What is the IUPAC name of 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 103823487) is 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCCSC(F)(F)F)c1.
What is the InChIKey of 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is UOQYMOZXGJSXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S2/c1-2-11(17)9-4-3-5-10(8-9)21(18,19)16-6-7-20-12(13,14)15/h3-5,8,16H,2,6-7H2,1H3.
What are the key properties of 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 341.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103823487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).