2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide

C18H20FNO2S — CID 42925540

IUPAC2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(Sc2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C18H20FNO2S/c1-12(2)17(23-16-10-4-13(19)5-11-16)18(21)20-14-6-8-15(22-3)9-7-14/h4-12,17H,1-3H3,(H,20,21)
InChIKeyOTDKHYLROKJRCD-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.59
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide

2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 42925540) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID42925540
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(Sc2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C18H20FNO2S/c1-12(2)17(23-16-10-4-13(19)5-11-16)18(21)20-14-6-8-15(22-3)9-7-14/h4-12,17H,1-3H3,(H,20,21)
InChIKeyOTDKHYLROKJRCD-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
(2R)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740652
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925541
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
(2R)-N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 9063439
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
(2R)-N-(4-methoxyphenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 25435383
(2R)-N-(4-fluorophenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 7893786
(2S)-N-(4-fluorophenyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 7652621

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide (CID 42925540) is 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)C(Sc2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is OTDKHYLROKJRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-12(2)17(23-16-10-4-13(19)5-11-16)18(21)20-14-6-8-15(22-3)9-7-14/h4-12,17H,1-3H3,(H,20,21).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 333.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 42925540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).