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

C22H23BrClNO2S — CID 22498370

IUPAC2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCCC(C(C)O)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C22H23BrClNO2S/c1-14(22(27)25-11-5-6-17(13-25)15(2)26)16-9-10-21(19(24)12-16)28-20-8-4-3-7-18(20)23/h3-4,7-10,12,15,17,26H,1,5-6,11,13H2,2H3
InChIKeyILNUHJCOJUGOSQ-UHFFFAOYSA-N
MW480.86 g/mol
LogP5.89
Rot. Bonds5

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

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 22498370) has the molecular formula C22H23BrClNO2S and a molecular weight of 480.86 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID22498370
Molecular FormulaC22H23BrClNO2S
Molecular Weight480.86 g/mol
Exact Mass479.03
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCCC(C(C)O)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C22H23BrClNO2S/c1-14(22(27)25-11-5-6-17(13-25)15(2)26)16-9-10-21(19(24)12-16)28-20-8-4-3-7-18(20)23/h3-4,7-10,12,15,17,26H,1,5-6,11,13H2,2H3
InChIKeyILNUHJCOJUGOSQ-UHFFFAOYSA-N
XLogP5.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (CID 22498370) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is C=C(C(=O)N1CCCC(C(C)O)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ILNUHJCOJUGOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClNO2S/c1-14(22(27)25-11-5-6-17(13-25)15(2)26)16-9-10-21(19(24)12-16)28-20-8-4-3-7-18(20)23/h3-4,7-10,12,15,17,26H,1,5-6,11,13H2,2H3.
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[3-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 480.86 g/mol, XLogP of 5.89, 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-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 22498370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).