2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

C21H21BrClNO2S — CID 22023170

IUPAC2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCCCC1CO)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C21H21BrClNO2S/c1-14(21(26)24-11-5-4-6-16(24)13-25)15-9-10-20(18(23)12-15)27-19-8-3-2-7-17(19)22/h2-3,7-10,12,16,25H,1,4-6,11,13H2
InChIKeyYBWLZBLCQAILPN-UHFFFAOYSA-N
MW466.83 g/mol
LogP5.64
Rot. Bonds5

About 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 22023170) has the molecular formula C21H21BrClNO2S and a molecular weight of 466.83 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID22023170
Molecular FormulaC21H21BrClNO2S
Molecular Weight466.83 g/mol
Exact Mass465.02
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCCCC1CO)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C21H21BrClNO2S/c1-14(21(26)24-11-5-4-6-16(24)13-25)15-9-10-20(18(23)12-15)27-19-8-3-2-7-17(19)22/h2-3,7-10,12,16,25H,1,4-6,11,13H2
InChIKeyYBWLZBLCQAILPN-UHFFFAOYSA-N
XLogP5.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.83
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222
2,3-dihydro-1H-inden-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 106893221
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
[(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 171679720
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81290747
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61409223
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 22023170) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is C=C(C(=O)N1CCCCC1CO)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YBWLZBLCQAILPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO2S/c1-14(21(26)24-11-5-4-6-16(24)13-25)15-9-10-20(18(23)12-15)27-19-8-3-2-7-17(19)22/h2-3,7-10,12,16,25H,1,4-6,11,13H2.
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 466.83 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 22023170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).