N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide

C18H21FN2OS — CID 17451442

IUPACN-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNCCSCc2ccccc2F)cc1
InChIInChI=1S/C18H21FN2OS/c1-14(22)21-17-8-6-15(7-9-17)12-20-10-11-23-13-16-4-2-3-5-18(16)19/h2-9,20H,10-13H2,1H3,(H,21,22)
InChIKeyMHPGPNZIEFDOPT-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.81
Rot. Bonds8

About N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide

N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide (PubChem CID 17451442) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide
PubChem CID17451442
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC NameN-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNCCSCc2ccccc2F)cc1
InChIInChI=1S/C18H21FN2OS/c1-14(22)21-17-8-6-15(7-9-17)12-20-10-11-23-13-16-4-2-3-5-18(16)19/h2-9,20H,10-13H2,1H3,(H,21,22)
InChIKeyMHPGPNZIEFDOPT-UHFFFAOYSA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide (CID 17451442) is N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNCCSCc2ccccc2F)cc1.
What is the InChIKey of N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide?
The InChIKey is MHPGPNZIEFDOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c1-14(22)21-17-8-6-15(7-9-17)12-20-10-11-23-13-16-4-2-3-5-18(16)19/h2-9,20H,10-13H2,1H3,(H,21,22).
What are the key properties of N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide?
N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide has a molecular weight of 332.44 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 17451442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).