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

C21H21BrClNO2S — CID 22023179

IUPAC2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCCC(CO)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C21H21BrClNO2S/c1-14(21(26)24-10-4-5-15(12-24)13-25)16-8-9-20(18(23)11-16)27-19-7-3-2-6-17(19)22/h2-3,6-9,11,15,25H,1,4-5,10,12-13H2
InChIKeyRXEXWYGWIHICAV-UHFFFAOYSA-N
MW466.83 g/mol
LogP5.50
Rot. Bonds5

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

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 22023179) 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-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID22023179
Molecular FormulaC21H21BrClNO2S
Molecular Weight466.83 g/mol
Exact Mass465.02
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCCC(CO)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C21H21BrClNO2S/c1-14(21(26)24-10-4-5-15(12-24)13-25)16-8-9-20(18(23)11-16)27-19-7-3-2-6-17(19)22/h2-3,6-9,11,15,25H,1,4-5,10,12-13H2
InChIKeyRXEXWYGWIHICAV-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
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

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 22023170
(3-bromo-5-chlorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110633275
N-benzhydryl-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882580
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886891
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
(3-chlorothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 80640844
[2-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone
CID 110886887
2-(2,4-dichlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403173
(4-chloroquinolin-2-yl)-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 99036740
(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 146464564
2-(2,4-dibromophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 22023179) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is C=C(C(=O)N1CCCC(CO)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RXEXWYGWIHICAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO2S/c1-14(21(26)24-10-4-5-15(12-24)13-25)16-8-9-20(18(23)11-16)27-19-7-3-2-6-17(19)22/h2-3,6-9,11,15,25H,1,4-5,10,12-13H2.
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 466.83 g/mol, XLogP of 5.50, 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-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 22023179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).