N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide

C18H20FNOS — CID 726140

IUPACN-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1SCc1ccc(F)cc1
InChIInChI=1S/C18H20FNOS/c1-18(2,3)20-17(21)15-6-4-5-7-16(15)22-12-13-8-10-14(19)11-9-13/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyNIYGUFAZYJEXBX-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.65
Rot. Bonds4

About N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide

N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide (PubChem CID 726140) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide
PubChem CID726140
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC NameN-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1SCc1ccc(F)cc1
InChIInChI=1S/C18H20FNOS/c1-18(2,3)20-17(21)15-6-4-5-7-16(15)22-12-13-8-10-14(19)11-9-13/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyNIYGUFAZYJEXBX-UHFFFAOYSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide?
The IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide (CID 726140) is N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide.
What is the SMILES notation for N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide?
The canonical SMILES for N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide is CC(C)(C)NC(=O)c1ccccc1SCc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide?
The InChIKey is NIYGUFAZYJEXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNOS/c1-18(2,3)20-17(21)15-6-4-5-7-16(15)22-12-13-8-10-14(19)11-9-13/h4-11H,12H2,1-3H3,(H,20,21).
What are the key properties of N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide?
N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide has a molecular weight of 317.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]benzamide is sourced from PubChem (CID 726140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).