N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide

C21H20F2N2O3S — CID 46575754

IUPACN-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide
SMILESCC(SCCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H20F2N2O3S/c1-13(19(26)24-18-16(22)9-6-10-17(18)23)29-12-5-4-11-25-20(27)14-7-2-3-8-15(14)21(25)28/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,24,26)
InChIKeyFNTHRQQVSGZXKN-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.10
Rot. Bonds8

About N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide

N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide (PubChem CID 46575754) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide
PubChem CID46575754
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide
SMILESCC(SCCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H20F2N2O3S/c1-13(19(26)24-18-16(22)9-6-10-17(18)23)29-12-5-4-11-25-20(27)14-7-2-3-8-15(14)21(25)28/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,24,26)
InChIKeyFNTHRQQVSGZXKN-UHFFFAOYSA-N
XLogP4.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide 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 N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide (CID 46575754) is N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide is CC(SCCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide?
The InChIKey is FNTHRQQVSGZXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-13(19(26)24-18-16(22)9-6-10-17(18)23)29-12-5-4-11-25-20(27)14-7-2-3-8-15(14)21(25)28/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,24,26).
What are the key properties of N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide?
N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide has a molecular weight of 418.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]propanamide is sourced from PubChem (CID 46575754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).