N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide

C18H19ClFNOS — CID 4086398

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(CSCCC(=O)NCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H19ClFNOS/c1-13-2-4-14(5-3-13)12-23-9-8-18(22)21-11-15-6-7-16(20)10-17(15)19/h2-7,10H,8-9,11-12H2,1H3,(H,21,22)
InChIKeyHJHZZGBLSIGCJN-UHFFFAOYSA-N
MW351.87 g/mol
LogP4.73
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide

N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide (PubChem CID 4086398) has the molecular formula C18H19ClFNOS and a molecular weight of 351.87 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
PubChem CID4086398
Molecular FormulaC18H19ClFNOS
Molecular Weight351.87 g/mol
Exact Mass351.09
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(CSCCC(=O)NCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H19ClFNOS/c1-13-2-4-14(5-3-13)12-23-9-8-18(22)21-11-15-6-7-16(20)10-17(15)19/h2-7,10H,8-9,11-12H2,1H3,(H,21,22)
InChIKeyHJHZZGBLSIGCJN-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide (CID 4086398) is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide is Cc1ccc(CSCCC(=O)NCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The InChIKey is HJHZZGBLSIGCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNOS/c1-13-2-4-14(5-3-13)12-23-9-8-18(22)21-11-15-6-7-16(20)10-17(15)19/h2-7,10H,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide has a molecular weight of 351.87 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 4086398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).