2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide

C17H15F4NOS — CID 23801430

IUPAC2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
SMILESCCC(SCc1ccccc1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H15F4NOS/c1-2-13(24-9-10-6-4-3-5-7-10)17(23)22-16-14(20)11(18)8-12(19)15(16)21/h3-8,13H,2,9H2,1H3,(H,22,23)
InChIKeyIVXTUZRHCUGRCH-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.89
Rot. Bonds6

About 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide

2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide (PubChem CID 23801430) has the molecular formula C17H15F4NOS and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
PubChem CID23801430
Molecular FormulaC17H15F4NOS
Molecular Weight357.37 g/mol
Exact Mass357.08
IUPAC Name2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
SMILESCCC(SCc1ccccc1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H15F4NOS/c1-2-13(24-9-10-6-4-3-5-7-10)17(23)22-16-14(20)11(18)8-12(19)15(16)21/h3-8,13H,2,9H2,1H3,(H,22,23)
InChIKeyIVXTUZRHCUGRCH-UHFFFAOYSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide
CID 23801401
2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895748
2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 23858547
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896036
2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 46341187
4-amino-5-oxo-5-(2,3,5,6-tetrafluoroanilino)pentanoic acid
CID 107641748
3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18906896
2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid
CID 105353040
N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19304937
2,2-difluoro-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 107646145
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 19317033

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide (CID 23801430) is 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide is CCC(SCc1ccccc1)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The InChIKey is IVXTUZRHCUGRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NOS/c1-2-13(24-9-10-6-4-3-5-7-10)17(23)22-16-14(20)11(18)8-12(19)15(16)21/h3-8,13H,2,9H2,1H3,(H,22,23).
What are the key properties of 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide has a molecular weight of 357.37 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide is sourced from PubChem (CID 23801430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).