4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide

C21H25F2NO2S — CID 46235407

IUPAC4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide
SMILESCC(C)Oc1ccc(F)cc1CN(C)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C21H25F2NO2S/c1-15(2)26-20-11-8-18(23)13-16(20)14-24(3)21(25)5-4-12-27-19-9-6-17(22)7-10-19/h6-11,13,15H,4-5,12,14H2,1-3H3
InChIKeyJCTCICZRXKDBHD-UHFFFAOYSA-N
MW393.50 g/mol
LogP5.28
Rot. Bonds9

About 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide

4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide (PubChem CID 46235407) has the molecular formula C21H25F2NO2S and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide
PubChem CID46235407
Molecular FormulaC21H25F2NO2S
Molecular Weight393.50 g/mol
Exact Mass393.16
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide
SMILESCC(C)Oc1ccc(F)cc1CN(C)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C21H25F2NO2S/c1-15(2)26-20-11-8-18(23)13-16(20)14-24(3)21(25)5-4-12-27-19-9-6-17(22)7-10-19/h6-11,13,15H,4-5,12,14H2,1-3H3
InChIKeyJCTCICZRXKDBHD-UHFFFAOYSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide (CID 46235407) is 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide is CC(C)Oc1ccc(F)cc1CN(C)C(=O)CCCSc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is JCTCICZRXKDBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO2S/c1-15(2)26-20-11-8-18(23)13-16(20)14-24(3)21(25)5-4-12-27-19-9-6-17(22)7-10-19/h6-11,13,15H,4-5,12,14H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide?
4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 393.50 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-[(5-fluoro-2-propan-2-yloxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 46235407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).