2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone

C15H21BrN2OS — CID 43305952

IUPAC2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSc2ccc(Br)cc2N)C1
InChIInChI=1S/C15H21BrN2OS/c1-10-5-11(2)8-18(7-10)15(19)9-20-14-4-3-12(16)6-13(14)17/h3-4,6,10-11H,5,7-9,17H2,1-2H3
InChIKeyFKVHCMTXSNKHPD-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.63
Rot. Bonds3

About 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 43305952) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID43305952
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSc2ccc(Br)cc2N)C1
InChIInChI=1S/C15H21BrN2OS/c1-10-5-11(2)8-18(7-10)15(19)9-20-14-4-3-12(16)6-13(14)17/h3-4,6,10-11H,5,7-9,17H2,1-2H3
InChIKeyFKVHCMTXSNKHPD-UHFFFAOYSA-N
XLogP3.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.63
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-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43299942
2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 79827123
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149290
2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 82841647
6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 46806429
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
CID 43306118
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(2-aminophenyl)sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43248979
2-[(5-amino-2-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43301337
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 79520324

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 43305952) is 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)CSc2ccc(Br)cc2N)C1.
What is the InChIKey of 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is FKVHCMTXSNKHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-10-5-11(2)8-18(7-10)15(19)9-20-14-4-3-12(16)6-13(14)17/h3-4,6,10-11H,5,7-9,17H2,1-2H3.
What are the key properties of 2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 357.32 g/mol, XLogP of 3.63, 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-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43305952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).