3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide

C22H28FNO2S2 — CID 70546340

IUPAC3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide
SMILESCSC(CCCO)NC(=O)CC(Cc1ccccc1F)SCc1ccccc1
InChIInChI=1S/C22H28FNO2S2/c1-27-22(12-7-13-25)24-21(26)15-19(14-18-10-5-6-11-20(18)23)28-16-17-8-3-2-4-9-17/h2-6,8-11,19,22,25H,7,12-16H2,1H3,(H,24,26)
InChIKeyNKGULDASRRYNJH-UHFFFAOYSA-N
MW421.60 g/mol
LogP4.64
Rot. Bonds12

About 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide

3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide (PubChem CID 70546340) has the molecular formula C22H28FNO2S2 and a molecular weight of 421.60 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide
PubChem CID70546340
Molecular FormulaC22H28FNO2S2
Molecular Weight421.60 g/mol
Exact Mass421.15
IUPAC Name3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide
SMILESCSC(CCCO)NC(=O)CC(Cc1ccccc1F)SCc1ccccc1
InChIInChI=1S/C22H28FNO2S2/c1-27-22(12-7-13-25)24-21(26)15-19(14-18-10-5-6-11-20(18)23)28-16-17-8-3-2-4-9-17/h2-6,8-11,19,22,25H,7,12-16H2,1H3,(H,24,26)
InChIKeyNKGULDASRRYNJH-UHFFFAOYSA-N
XLogP4.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide?
The IUPAC name of 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide (CID 70546340) is 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide.
What is the SMILES notation for 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide?
The canonical SMILES for 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide is CSC(CCCO)NC(=O)CC(Cc1ccccc1F)SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide?
The InChIKey is NKGULDASRRYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2S2/c1-27-22(12-7-13-25)24-21(26)15-19(14-18-10-5-6-11-20(18)23)28-16-17-8-3-2-4-9-17/h2-6,8-11,19,22,25H,7,12-16H2,1H3,(H,24,26).
What are the key properties of 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide?
3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide has a molecular weight of 421.60 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide is sourced from PubChem (CID 70546340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).