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

C17H16ClF2NOS — CID 5053575

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1ccccc1F)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16ClF2NOS/c18-15-9-14(19)6-5-12(15)10-21-17(22)7-8-23-11-13-3-1-2-4-16(13)20/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKeyMJSVNIOZXUPZRH-UHFFFAOYSA-N
MW355.84 g/mol
LogP4.56
Rot. Bonds7

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

N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide (PubChem CID 5053575) has the molecular formula C17H16ClF2NOS and a molecular weight of 355.84 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
PubChem CID5053575
Molecular FormulaC17H16ClF2NOS
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1ccccc1F)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16ClF2NOS/c18-15-9-14(19)6-5-12(15)10-21-17(22)7-8-23-11-13-3-1-2-4-16(13)20/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKeyMJSVNIOZXUPZRH-UHFFFAOYSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 54.56
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-[(2-fluorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide (CID 5053575) is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide is O=C(CCSCc1ccccc1F)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The InChIKey is MJSVNIOZXUPZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NOS/c18-15-9-14(19)6-5-12(15)10-21-17(22)7-8-23-11-13-3-1-2-4-16(13)20/h1-6,9H,7-8,10-11H2,(H,21,22).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide has a molecular weight of 355.84 g/mol, XLogP of 4.56, 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-[(2-fluorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 5053575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).