3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide

C17H15F4NOS — CID 121364031

IUPAC3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(C)(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C17H15F4NOS/c1-17(2,3)24-14-6-9(4-5-11(14)18)16(23)22-10-7-12(19)15(21)13(20)8-10/h4-8H,1-3H3,(H,22,23)
InChIKeyOSVDLOKPZMMOTN-UHFFFAOYSA-N
MW357.37 g/mol
LogP5.39
Rot. Bonds3

About 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide

3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 121364031) has the molecular formula C17H15F4NOS and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID121364031
Molecular FormulaC17H15F4NOS
Molecular Weight357.37 g/mol
Exact Mass357.08
IUPAC Name3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(C)(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C17H15F4NOS/c1-17(2,3)24-14-6-9(4-5-11(14)18)16(23)22-10-7-12(19)15(21)13(20)8-10/h4-8H,1-3H3,(H,22,23)
InChIKeyOSVDLOKPZMMOTN-UHFFFAOYSA-N
XLogP5.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(4-hydroxybutylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 121364144
3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 145095059
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide
CID 121391149
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
3-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 55118892
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
CID 167246710

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide (CID 121364031) is 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide is CC(C)(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F.
What is the InChIKey of 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is OSVDLOKPZMMOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NOS/c1-17(2,3)24-14-6-9(4-5-11(14)18)16(23)22-10-7-12(19)15(21)13(20)8-10/h4-8H,1-3H3,(H,22,23).
What are the key properties of 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 357.37 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 121364031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).