2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone

C13H17BrN2OS — CID 43306100

IUPAC2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESNc1cc(Br)ccc1SCC(=O)N1CCCCC1
InChIInChI=1S/C13H17BrN2OS/c14-10-4-5-12(11(15)8-10)18-9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9,15H2
InChIKeyYOUNLRLFUKEVMU-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.14
Rot. Bonds3

About 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone

2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 43306100) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID43306100
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESNc1cc(Br)ccc1SCC(=O)N1CCCCC1
InChIInChI=1S/C13H17BrN2OS/c14-10-4-5-12(11(15)8-10)18-9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9,15H2
InChIKeyYOUNLRLFUKEVMU-UHFFFAOYSA-N
XLogP3.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone 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-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43305952
5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
CID 114235947
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 79520324
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913
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
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone (CID 43306100) is 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone is Nc1cc(Br)ccc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is YOUNLRLFUKEVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-10-4-5-12(11(15)8-10)18-9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9,15H2.
What are the key properties of 2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone?
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 329.26 g/mol, XLogP of 3.14, 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-bromophenyl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 43306100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).