N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide

C17H17F2NOS — CID 46575169

IUPACN-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
SMILESCc1cccc(CSCCC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H17F2NOS/c1-12-3-2-4-13(9-12)11-22-8-7-17(21)20-14-5-6-15(18)16(19)10-14/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
InChIKeyPHGLEUAZWBHAEK-UHFFFAOYSA-N
MW321.39 g/mol
LogP4.54
Rot. Bonds6

About N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide

N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide (PubChem CID 46575169) has the molecular formula C17H17F2NOS and a molecular weight of 321.39 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
PubChem CID46575169
Molecular FormulaC17H17F2NOS
Molecular Weight321.39 g/mol
Exact Mass321.10
IUPAC NameN-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
SMILESCc1cccc(CSCCC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H17F2NOS/c1-12-3-2-4-13(9-12)11-22-8-7-17(21)20-14-5-6-15(18)16(19)10-14/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
InChIKeyPHGLEUAZWBHAEK-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019740
N-(2-aminophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
CID 62771444
3-(3,4-difluoroanilino)-N-(3-methylphenyl)propanamide
CID 109034228
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 86939681
4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 43000863
2-[(3,4-difluorophenyl)carbamoylamino]-N-(3-methylphenyl)acetamide
CID 42663674
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63516800
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
2-(3,4-difluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 108997018

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide (CID 46575169) is N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide is Cc1cccc(CSCCC(=O)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide?
The InChIKey is PHGLEUAZWBHAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NOS/c1-12-3-2-4-13(9-12)11-22-8-7-17(21)20-14-5-6-15(18)16(19)10-14/h2-6,9-10H,7-8,11H2,1H3,(H,20,21).
What are the key properties of N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide?
N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide has a molecular weight of 321.39 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 46575169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).