2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one

C15H21FN2OS — CID 43304287

IUPAC2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
SMILESCC(Sc1ccc(F)cc1N)C(=O)N1CCCCCC1
InChIInChI=1S/C15H21FN2OS/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9,17H2,1H3
InChIKeyHNTYGLDLWZBKJP-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.29
Rot. Bonds3

About 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one

2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one (PubChem CID 43304287) 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-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
PubChem CID43304287
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
SMILESCC(Sc1ccc(F)cc1N)C(=O)N1CCCCCC1
InChIInChI=1S/C15H21FN2OS/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9,17H2,1H3
InChIKeyHNTYGLDLWZBKJP-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'}

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Related Compounds

2-(2-amino-5-fluorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79148707
2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 79144117
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482
2-(4-amino-2-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 43305442
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 79515202
2-(4-amino-3-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79147877
2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 43304318
2-(2-amino-4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 43304297
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
2-(2-amino-5-fluorophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 81183690
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one (CID 43304287) is 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one is CC(Sc1ccc(F)cc1N)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The InChIKey is HNTYGLDLWZBKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9,17H2,1H3.
What are the key properties of 2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one 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-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 43304287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).