2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone

C15H21FN2OS — CID 43304171

IUPAC2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
SMILESNc1cc(F)ccc1SCC(=O)N1CCCCCCC1
InChIInChI=1S/C15H21FN2OS/c16-12-6-7-14(13(17)10-12)20-11-15(19)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9,11,17H2
InChIKeyWVMYRTCZOOGVFS-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.29
Rot. Bonds3

About 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone

2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone (PubChem CID 43304171) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
PubChem CID43304171
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
SMILESNc1cc(F)ccc1SCC(=O)N1CCCCCCC1
InChIInChI=1S/C15H21FN2OS/c16-12-6-7-14(13(17)10-12)20-11-15(19)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9,11,17H2
InChIKeyWVMYRTCZOOGVFS-UHFFFAOYSA-N
XLogP3.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43303800
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43304287
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913
2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 79148611
[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone
CID 4159328
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
2-amino-4-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 63110335
2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 79144580
5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961016

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone?
The IUPAC name of 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone (CID 43304171) is 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone is Nc1cc(F)ccc1SCC(=O)N1CCCCCCC1.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone?
The InChIKey is WVMYRTCZOOGVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c16-12-6-7-14(13(17)10-12)20-11-15(19)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9,11,17H2.
What are the key properties of 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone?
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone has a molecular weight of 296.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone is sourced from PubChem (CID 43304171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).